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/H213-274afc4f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H213-274afc4f/inputs/seq.fa: 2 curr_seq: _UUCAGGAAAAAGAAAGGGAGC_ curr_seq: _GCUCCCUUUCUUUUUCCUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCAGGAAAAAGAAAGGGAGC chainId: B, chainSeq: GCUCCCUUUCUUUUUCCUGAA 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/H213-274afc4f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H213-274afc4f/inputs/seq.fa: 2 curr_seq: _UUCAGGAAAAAGAAAGGGAGC_ curr_seq: _GCUCCCUUUCUUUUUCCUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCAGGAAAAAGAAAGGGAGC chainId: B, chainSeq: GCUCCCUUUCUUUUUCCUGAA 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/H213-274afc4f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H213-274afc4f/inputs/seq.fa: 2 curr_seq: _UUCAGGAAAAAGAAAGGGAGC_ curr_seq: _GCUCCCUUUCUUUUUCCUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCAGGAAAAAGAAAGGGAGC chainId: B, chainSeq: GCUCCCUUUCUUUUUCCUGAA 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/H213-274afc4f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H213-274afc4f/inputs/seq.fa: 2 curr_seq: _UUCAGGAAAAAGAAAGGGAGC_ curr_seq: _GCUCCCUUUCUUUUUCCUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCAGGAAAAAGAAAGGGAGC chainId: B, chainSeq: GCUCCCUUUCUUUUUCCUGAA 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/H213-274afc4f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H213-274afc4f/inputs/seq.fa: 2 curr_seq: _UUCAGGAAAAAGAAAGGGAGC_ curr_seq: _GCUCCCUUUCUUUUUCCUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCAGGAAAAAGAAAGGGAGC chainId: B, chainSeq: GCUCCCUUUCUUUUUCCUGAA 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/H213-274afc4f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H213-274afc4f/inputs/seq.fa: 2 curr_seq: _UUCAGGAAAAAGAAAGGGAGC_ curr_seq: _GCUCCCUUUCUUUUUCCUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCAGGAAAAAGAAAGGGAGC chainId: B, chainSeq: GCUCCCUUUCUUUUUCCUGAA 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/H213-274afc4f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H213-274afc4f/inputs/seq.fa: 2 curr_seq: _UUCAGGAAAAAGAAAGGGAGC_ curr_seq: _GCUCCCUUUCUUUUUCCUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCAGGAAAAAGAAAGGGAGC chainId: B, chainSeq: GCUCCCUUUCUUUUUCCUGAA 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/H213-274afc4f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H213-274afc4f/inputs/seq.fa: 2 curr_seq: _UUCAGGAAAAAGAAAGGGAGC_ curr_seq: _GCUCCCUUUCUUUUUCCUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCAGGAAAAAGAAAGGGAGC chainId: B, chainSeq: GCUCCCUUUCUUUUUCCUGAA 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/H213-274afc4f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H213-274afc4f/inputs/seq.fa: 2 curr_seq: _UUCAGGAAAAAGAAAGGGAGC_ curr_seq: _GCUCCCUUUCUUUUUCCUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCAGGAAAAAGAAAGGGAGC chainId: B, chainSeq: GCUCCCUUUCUUUUUCCUGAA 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/H213-274afc4f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H213-274afc4f/inputs/seq.fa: 2 curr_seq: _UUCAGGAAAAAGAAAGGGAGC_ curr_seq: _GCUCCCUUUCUUUUUCCUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCAGGAAAAAGAAAGGGAGC chainId: B, chainSeq: GCUCCCUUUCUUUUUCCUGAA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 651.381519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.381519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.070009 (E_RNA) where: Base-Base interactions energy: -2.593 where: short stacking energy: -2.593 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: 753.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.794 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 651.381519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.381519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.070009 (E_RNA) where: Base-Base interactions energy: -2.593 where: short stacking energy: -2.593 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: 753.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.794 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 651.381519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.381519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.070009 (E_RNA) where: Base-Base interactions energy: -2.593 where: short stacking energy: -2.593 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: 753.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.794 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 651.381519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.381519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.070009 (E_RNA) where: Base-Base interactions energy: -2.593 where: short stacking energy: -2.593 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: 753.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.794 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 651.381519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.381519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.070009 (E_RNA) where: Base-Base interactions energy: -2.593 where: short stacking energy: -2.593 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: 753.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.794 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 651.381519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.381519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.070009 (E_RNA) where: Base-Base interactions energy: -2.593 where: short stacking energy: -2.593 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: 753.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.794 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 651.381519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.381519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.070009 (E_RNA) where: Base-Base interactions energy: -2.593 where: short stacking energy: -2.593 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: 753.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.794 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 651.381519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.381519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.070009 (E_RNA) where: Base-Base interactions energy: -2.593 where: short stacking energy: -2.593 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: 753.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.794 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 651.381519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.381519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.070009 (E_RNA) where: Base-Base interactions energy: -2.593 where: short stacking energy: -2.593 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: 753.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.794 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 651.381519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.381519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.070009 (E_RNA) where: Base-Base interactions energy: -2.593 where: short stacking energy: -2.593 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: 753.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.794 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -344.123391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.123391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.474913 (E_RNA) where: Base-Base interactions energy: -250.253 where: short stacking energy: -75.982 Base-Backbone interact. energy: 0.706 local terms energy: -107.252660 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -20.930 Dist. restrs. and SS energy: 8.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.325 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -345.442271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.442271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.006793 (E_RNA) where: Base-Base interactions energy: -259.204 where: short stacking energy: -88.552 Base-Backbone interact. energy: 0.257 local terms energy: -104.141016 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -20.031 Dist. restrs. and SS energy: 13.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.082 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -361.180144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.180144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.001429 (E_RNA) where: Base-Base interactions energy: -257.780 where: short stacking energy: -81.176 Base-Backbone interact. energy: -0.873 local terms energy: -109.348062 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -18.149 Dist. restrs. and SS energy: 6.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -302.994755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.994755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.856547 (E_RNA) where: Base-Base interactions energy: -219.341 where: short stacking energy: -73.346 Base-Backbone interact. energy: 0.658 local terms energy: -102.512563 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -14.213 Dist. restrs. and SS energy: 17.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -392.960224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.960224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.809502 (E_RNA) where: Base-Base interactions energy: -284.638 where: short stacking energy: -96.148 Base-Backbone interact. energy: -0.489 local terms energy: -116.612097 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 7.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -357.427776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.427776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.287768 (E_RNA) where: Base-Base interactions energy: -264.159 where: short stacking energy: -88.674 Base-Backbone interact. energy: -0.410 local terms energy: -100.041571 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -20.536 Dist. restrs. and SS energy: 6.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -277.484680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.484680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.802655 (E_RNA) where: Base-Base interactions energy: -204.258 where: short stacking energy: -69.508 Base-Backbone interact. energy: -0.800 local terms energy: -86.283838 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -15.741 Dist. restrs. and SS energy: 13.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -380.003649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.003649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.435856 (E_RNA) where: Base-Base interactions energy: -286.362 where: short stacking energy: -78.077 Base-Backbone interact. energy: -0.153 local terms energy: -94.920500 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -7.904 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -316.584104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.584104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.841974 (E_RNA) where: Base-Base interactions energy: -235.902 where: short stacking energy: -79.555 Base-Backbone interact. energy: -0.247 local terms energy: -96.188827 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -23.917 Dist. restrs. and SS energy: 14.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -259.048449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.048449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.849364 (E_RNA) where: Base-Base interactions energy: -181.985 where: short stacking energy: -77.865 Base-Backbone interact. energy: -0.263 local terms energy: -97.601784 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -25.546 Dist. restrs. and SS energy: 20.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -407.152166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.152166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.743445 (E_RNA) where: Base-Base interactions energy: -292.063 where: short stacking energy: -86.183 Base-Backbone interact. energy: -0.175 local terms energy: -120.232246 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -25.670 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -394.847774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.847774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.957586 (E_RNA) where: Base-Base interactions energy: -270.522 where: short stacking energy: -92.525 Base-Backbone interact. energy: 0.176 local terms energy: -128.694650 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -21.662 Dist. restrs. and SS energy: 4.110 (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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -409.304834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.304834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.743605 (E_RNA) where: Base-Base interactions energy: -306.572 where: short stacking energy: -89.932 Base-Backbone interact. energy: -0.159 local terms energy: -106.226493 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -20.466 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -433.373785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.373785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.594467 (E_RNA) where: Base-Base interactions energy: -332.769 where: short stacking energy: -98.396 Base-Backbone interact. energy: -0.137 local terms energy: -103.151133 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: 0.051 tors. eta vs tors. theta energy: -29.654 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -386.850789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.850789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.924011 (E_RNA) where: Base-Base interactions energy: -281.806 where: short stacking energy: -93.032 Base-Backbone interact. energy: -0.105 local terms energy: -113.983193 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -28.816 Dist. restrs. and SS energy: 8.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -406.304476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.304476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.779250 (E_RNA) where: Base-Base interactions energy: -297.122 where: short stacking energy: -116.788 Base-Backbone interact. energy: -0.340 local terms energy: -120.196826 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -30.161 Dist. restrs. and SS energy: 9.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.879 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -374.257077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.257077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.539428 (E_RNA) where: Base-Base interactions energy: -272.938 where: short stacking energy: -98.625 Base-Backbone interact. energy: -0.588 local terms energy: -109.227532 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -27.294 Dist. restrs. and SS energy: 7.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -407.497986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.497986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.164087 (E_RNA) where: Base-Base interactions energy: -289.811 where: short stacking energy: -99.456 Base-Backbone interact. energy: -0.157 local terms energy: -121.377472 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -29.316 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -378.750754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.750754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.761622 (E_RNA) where: Base-Base interactions energy: -283.691 where: short stacking energy: -89.339 Base-Backbone interact. energy: -0.132 local terms energy: -104.938789 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -27.825 Dist. restrs. and SS energy: 10.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -320.261918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.261918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.511548 (E_RNA) where: Base-Base interactions energy: -215.372 where: short stacking energy: -93.324 Base-Backbone interact. energy: -2.263 local terms energy: -119.877346 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -30.657 Dist. restrs. and SS energy: 17.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -411.141595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.141595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.665788 (E_RNA) where: Base-Base interactions energy: -307.588 where: short stacking energy: -93.909 Base-Backbone interact. energy: 0.278 local terms energy: -112.502020 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -28.344 Dist. restrs. and SS energy: 7.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -429.362194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.362194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.400121 (E_RNA) where: Base-Base interactions energy: -316.604 where: short stacking energy: -106.458 Base-Backbone interact. energy: -0.004 local terms energy: -118.344613 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -5.415 tors. eta vs tors. theta energy: -24.948 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -459.256321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.256321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.936787 (E_RNA) where: Base-Base interactions energy: -353.573 where: short stacking energy: -119.168 Base-Backbone interact. energy: -1.041 local terms energy: -109.322490 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -28.726 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: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -434.609666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.609666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.201006 (E_RNA) where: Base-Base interactions energy: -332.736 where: short stacking energy: -115.031 Base-Backbone interact. energy: -0.040 local terms energy: -109.403333 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -3.723 tors. eta vs tors. theta energy: -27.288 Dist. restrs. and SS energy: 6.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -424.702491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.702491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.966848 (E_RNA) where: Base-Base interactions energy: -310.466 where: short stacking energy: -100.103 Base-Backbone interact. energy: -0.106 local terms energy: -122.070147 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -31.185 Dist. restrs. and SS energy: 6.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -440.812321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.812321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.149769 (E_RNA) where: Base-Base interactions energy: -336.384 where: short stacking energy: -118.864 Base-Backbone interact. energy: -0.243 local terms energy: -112.522612 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -32.347 Dist. restrs. and SS energy: 8.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -427.644842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.644842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.858774 (E_RNA) where: Base-Base interactions energy: -326.157 where: short stacking energy: -105.280 Base-Backbone interact. energy: -0.014 local terms energy: -106.687806 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -24.458 Dist. restrs. and SS energy: 5.214 (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: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -358.842221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.842221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.636481 (E_RNA) where: Base-Base interactions energy: -249.544 where: short stacking energy: -79.641 Base-Backbone interact. energy: -0.345 local terms energy: -119.747527 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -26.181 Dist. restrs. and SS energy: 10.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -379.722078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.722078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.307592 (E_RNA) where: Base-Base interactions energy: -284.072 where: short stacking energy: -101.494 Base-Backbone interact. energy: -0.566 local terms energy: -109.669192 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -28.429 Dist. restrs. and SS energy: 14.586 (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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -358.502472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.502472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.411629 (E_RNA) where: Base-Base interactions energy: -268.294 where: short stacking energy: -100.374 Base-Backbone interact. energy: -0.041 local terms energy: -102.631547 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -7.840 tors. eta vs tors. theta energy: -26.129 Dist. restrs. and SS energy: 8.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.554 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -438.597280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.597280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.796392 (E_RNA) where: Base-Base interactions energy: -336.201 where: short stacking energy: -103.917 Base-Backbone interact. energy: 0.037 local terms energy: -107.631947 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -25.112 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -475.529234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.529234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.023744 (E_RNA) where: Base-Base interactions energy: -354.939 where: short stacking energy: -116.554 Base-Backbone interact. energy: 1.292 local terms energy: -127.377058 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: 5.495 (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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -425.011665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.011665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.568841 (E_RNA) where: Base-Base interactions energy: -313.816 where: short stacking energy: -107.727 Base-Backbone interact. energy: -0.286 local terms energy: -115.466964 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -27.739 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: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -446.813653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.813653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.927708 (E_RNA) where: Base-Base interactions energy: -346.382 where: short stacking energy: -110.977 Base-Backbone interact. energy: -0.085 local terms energy: -106.822635 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -434.192365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.192365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.866592 (E_RNA) where: Base-Base interactions energy: -323.789 where: short stacking energy: -119.058 Base-Backbone interact. energy: 1.945 local terms energy: -121.022505 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 8.674 (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: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -441.134134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.134134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.911997 (E_RNA) where: Base-Base interactions energy: -334.184 where: short stacking energy: -116.518 Base-Backbone interact. energy: -0.334 local terms energy: -112.203639 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -30.227 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -433.194437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.194437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.664176 (E_RNA) where: Base-Base interactions energy: -320.731 where: short stacking energy: -113.439 Base-Backbone interact. energy: -0.891 local terms energy: -120.172615 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -30.977 Dist. restrs. and SS energy: 7.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -391.529072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.529072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.620012 (E_RNA) where: Base-Base interactions energy: -288.208 where: short stacking energy: -94.763 Base-Backbone interact. energy: -0.022 local terms energy: -108.389857 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -5.029 tors. eta vs tors. theta energy: -29.725 Dist. restrs. and SS energy: 5.091 (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: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -324.890381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.890381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.420700 (E_RNA) where: Base-Base interactions energy: -248.328 where: short stacking energy: -92.257 Base-Backbone interact. energy: -0.207 local terms energy: -88.885609 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -6.509 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -23.686 Dist. restrs. and SS energy: 12.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -365.290686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.290686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.311174 (E_RNA) where: Base-Base interactions energy: -275.099 where: short stacking energy: -95.034 Base-Backbone interact. energy: 0.196 local terms energy: -100.407601 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -24.721 Dist. restrs. and SS energy: 10.020 (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: 6 Temperature: 0.900000 Total energy: -476.745700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.745700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.416983 (E_RNA) where: Base-Base interactions energy: -351.124 where: short stacking energy: -117.350 Base-Backbone interact. energy: 0.176 local terms energy: -132.468860 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -32.984 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -437.826860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.826860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.959459 (E_RNA) where: Base-Base interactions energy: -324.797 where: short stacking energy: -95.657 Base-Backbone interact. energy: -0.199 local terms energy: -117.229253 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -21.590 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -437.270004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.270004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.810088 (E_RNA) where: Base-Base interactions energy: -325.642 where: short stacking energy: -97.425 Base-Backbone interact. energy: -0.006 local terms energy: -114.162127 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -422.268940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.268940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.544079 (E_RNA) where: Base-Base interactions energy: -309.097 where: short stacking energy: -100.918 Base-Backbone interact. energy: -0.007 local terms energy: -117.681582 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -31.953 Dist. restrs. and SS energy: 4.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -481.560450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.560450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.506405 (E_RNA) where: Base-Base interactions energy: -356.733 where: short stacking energy: -129.334 Base-Backbone interact. energy: -0.800 local terms energy: -128.973222 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 4.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -442.467835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.467835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.529893 (E_RNA) where: Base-Base interactions energy: -342.981 where: short stacking energy: -107.149 Base-Backbone interact. energy: -0.386 local terms energy: -100.163028 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -440.508609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.508609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.309792 (E_RNA) where: Base-Base interactions energy: -325.929 where: short stacking energy: -117.680 Base-Backbone interact. energy: 0.903 local terms energy: -122.284402 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -30.691 Dist. restrs. and SS energy: 6.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -398.665120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.665120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.234376 (E_RNA) where: Base-Base interactions energy: -310.904 where: short stacking energy: -116.101 Base-Backbone interact. energy: -1.222 local terms energy: -97.108172 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -25.845 Dist. restrs. and SS energy: 10.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -364.314765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.314765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.746420 (E_RNA) where: Base-Base interactions energy: -280.955 where: short stacking energy: -90.909 Base-Backbone interact. energy: 0.113 local terms energy: -96.270946 where: bonds (distance) C4'-P energy: -11.093 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -23.937 Dist. restrs. and SS energy: 12.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -344.805141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.805141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.981971 (E_RNA) where: Base-Base interactions energy: -255.141 where: short stacking energy: -99.168 Base-Backbone interact. energy: -0.837 local terms energy: -108.004223 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -23.908 Dist. restrs. and SS energy: 19.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -485.053577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.053577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.969518 (E_RNA) where: Base-Base interactions energy: -354.560 where: short stacking energy: -123.188 Base-Backbone interact. energy: -0.374 local terms energy: -134.036174 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -29.421 Dist. restrs. and SS energy: 3.916 (S_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: 7 Temperature: 0.950000 Total energy: -438.091563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.091563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.200727 (E_RNA) where: Base-Base interactions energy: -331.793 where: short stacking energy: -101.185 Base-Backbone interact. energy: -0.035 local terms energy: -112.373194 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -25.741 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -423.866486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.866486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.413466 (E_RNA) where: Base-Base interactions energy: -326.854 where: short stacking energy: -101.573 Base-Backbone interact. energy: -0.350 local terms energy: -102.209696 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -19.287 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -473.871481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.871481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.865071 (E_RNA) where: Base-Base interactions energy: -349.868 where: short stacking energy: -129.228 Base-Backbone interact. energy: 1.015 local terms energy: -131.012015 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -33.392 Dist. restrs. and SS energy: 5.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -423.597629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.597629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.398618 (E_RNA) where: Base-Base interactions energy: -306.434 where: short stacking energy: -106.671 Base-Backbone interact. energy: 0.500 local terms energy: -126.349388 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -25.551 Dist. restrs. and SS energy: 6.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.885 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -439.716486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.716486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.565107 (E_RNA) where: Base-Base interactions energy: -332.254 where: short stacking energy: -113.448 Base-Backbone interact. energy: -0.045 local terms energy: -113.853152 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -6.884 tors. eta vs tors. theta energy: -27.384 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -445.191221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.191221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.275809 (E_RNA) where: Base-Base interactions energy: -336.547 where: short stacking energy: -115.640 Base-Backbone interact. energy: -0.404 local terms energy: -116.324491 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -33.042 Dist. restrs. and SS energy: 8.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -401.351603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.351603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.335573 (E_RNA) where: Base-Base interactions energy: -306.485 where: short stacking energy: -107.841 Base-Backbone interact. energy: -0.985 local terms energy: -105.865603 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -26.510 Dist. restrs. and SS energy: 11.984 (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: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -429.469988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.469988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.521449 (E_RNA) where: Base-Base interactions energy: -316.197 where: short stacking energy: -120.253 Base-Backbone interact. energy: -0.205 local terms energy: -120.034248 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -397.427239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.427239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.701204 (E_RNA) where: Base-Base interactions energy: -287.126 where: short stacking energy: -110.460 Base-Backbone interact. energy: 0.059 local terms energy: -121.634461 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -22.969 Dist. restrs. and SS energy: 11.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -460.530531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.530531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.226909 (E_RNA) where: Base-Base interactions energy: -348.331 where: short stacking energy: -112.705 Base-Backbone interact. energy: -0.017 local terms energy: -114.878923 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -28.240 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -474.289770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.289770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.260517 (E_RNA) where: Base-Base interactions energy: -359.145 where: short stacking energy: -112.577 Base-Backbone interact. energy: -0.531 local terms energy: -119.585133 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 4.971 (S_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: -479.359841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.359841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.336469 (E_RNA) where: Base-Base interactions energy: -353.292 where: short stacking energy: -122.674 Base-Backbone interact. energy: -0.324 local terms energy: -128.720735 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -32.853 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -419.670730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.670730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.562587 (E_RNA) where: Base-Base interactions energy: -320.192 where: short stacking energy: -100.715 Base-Backbone interact. energy: 0.090 local terms energy: -104.459982 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -22.860 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -413.834992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.834992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.409734 (E_RNA) where: Base-Base interactions energy: -302.096 where: short stacking energy: -99.873 Base-Backbone interact. energy: -1.036 local terms energy: -119.148501 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.870 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -434.188606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.188606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.354747 (E_RNA) where: Base-Base interactions energy: -331.592 where: short stacking energy: -113.104 Base-Backbone interact. energy: -0.528 local terms energy: -113.234662 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -32.336 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: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -440.559664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.559664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.632049 (E_RNA) where: Base-Base interactions energy: -327.112 where: short stacking energy: -113.205 Base-Backbone interact. energy: 0.932 local terms energy: -123.451376 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -30.479 Dist. restrs. and SS energy: 9.072 (S_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: 8 Temperature: 1.250000 Total energy: -442.754148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.754148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.818263 (E_RNA) where: Base-Base interactions energy: -329.223 where: short stacking energy: -116.673 Base-Backbone interact. energy: -0.322 local terms energy: -127.272713 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 14.064 (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: 8 Temperature: 1.300000 Total energy: -405.189327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.189327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.434515 (E_RNA) where: Base-Base interactions energy: -306.411 where: short stacking energy: -105.978 Base-Backbone interact. energy: -0.279 local terms energy: -105.046142 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -7.149 tors. eta vs tors. theta energy: -30.850 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -355.266741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.266741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.977192 (E_RNA) where: Base-Base interactions energy: -266.804 where: short stacking energy: -91.091 Base-Backbone interact. energy: -0.320 local terms energy: -96.853055 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -24.487 Dist. restrs. and SS energy: 8.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -450.579391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.579391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.632504 (E_RNA) where: Base-Base interactions energy: -334.830 where: short stacking energy: -118.151 Base-Backbone interact. energy: -0.354 local terms energy: -123.449151 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -27.273 Dist. restrs. and SS energy: 8.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -496.669116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.669116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.489058 (E_RNA) where: Base-Base interactions energy: -362.487 where: short stacking energy: -128.042 Base-Backbone interact. energy: -0.094 local terms energy: -135.908354 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -452.195352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.195352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.543516 (E_RNA) where: Base-Base interactions energy: -347.256 where: short stacking energy: -118.660 Base-Backbone interact. energy: -0.087 local terms energy: -109.200604 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -26.078 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -440.951609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.951609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.195169 (E_RNA) where: Base-Base interactions energy: -326.093 where: short stacking energy: -115.853 Base-Backbone interact. energy: -0.172 local terms energy: -125.394041 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -31.115 Dist. restrs. and SS energy: 9.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -393.098790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.098790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.401732 (E_RNA) where: Base-Base interactions energy: -285.397 where: short stacking energy: -89.987 Base-Backbone interact. energy: -0.545 local terms energy: -112.820268 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -27.883 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -453.305981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.305981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.463929 (E_RNA) where: Base-Base interactions energy: -337.365 where: short stacking energy: -123.359 Base-Backbone interact. energy: -0.231 local terms energy: -123.868203 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: 8.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -442.051584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.051584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.650433 (E_RNA) where: Base-Base interactions energy: -333.913 where: short stacking energy: -130.058 Base-Backbone interact. energy: -0.551 local terms energy: -116.186735 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -30.562 Dist. restrs. and SS energy: 8.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -431.082399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.082399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.567672 (E_RNA) where: Base-Base interactions energy: -317.980 where: short stacking energy: -117.646 Base-Backbone interact. energy: -0.217 local terms energy: -120.423119 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 6.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -442.828071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.828071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.959400 (E_RNA) where: Base-Base interactions energy: -323.696 where: short stacking energy: -122.190 Base-Backbone interact. energy: -0.668 local terms energy: -124.595249 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 6.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -339.915104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.915104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.661006 (E_RNA) where: Base-Base interactions energy: -247.016 where: short stacking energy: -85.129 Base-Backbone interact. energy: 0.530 local terms energy: -109.094169 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -22.843 Dist. restrs. and SS energy: 13.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -516.349963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.349963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.181574 (E_RNA) where: Base-Base interactions energy: -384.977 where: short stacking energy: -129.563 Base-Backbone interact. energy: -0.032 local terms energy: -135.172351 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -456.889130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.889130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.073785 (E_RNA) where: Base-Base interactions energy: -338.809 where: short stacking energy: -118.967 Base-Backbone interact. energy: -0.069 local terms energy: -128.196031 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 10.185 (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: 10 Temperature: 1.000000 Total energy: -467.938711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.938711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.513550 (E_RNA) where: Base-Base interactions energy: -352.169 where: short stacking energy: -116.177 Base-Backbone interact. energy: -0.190 local terms energy: -122.153722 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -28.007 Dist. restrs. and SS energy: 6.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -436.997131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.997131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.467296 (E_RNA) where: Base-Base interactions energy: -322.321 where: short stacking energy: -116.995 Base-Backbone interact. energy: -0.988 local terms energy: -120.128256 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -34.518 Dist. restrs. and SS energy: 5.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -463.623900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.623900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.540234 (E_RNA) where: Base-Base interactions energy: -358.198 where: short stacking energy: -132.397 Base-Backbone interact. energy: 1.608 local terms energy: -116.950622 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -31.593 Dist. restrs. and SS energy: 9.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -406.024481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.024481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.420852 (E_RNA) where: Base-Base interactions energy: -311.713 where: short stacking energy: -108.207 Base-Backbone interact. energy: 0.216 local terms energy: -108.310515 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -24.273 Dist. restrs. and SS energy: 12.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -436.063385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.063385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.483100 (E_RNA) where: Base-Base interactions energy: -316.169 where: short stacking energy: -117.919 Base-Backbone interact. energy: -1.292 local terms energy: -130.022316 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -31.718 Dist. restrs. and SS energy: 11.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -447.349139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.349139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.577316 (E_RNA) where: Base-Base interactions energy: -334.796 where: short stacking energy: -120.027 Base-Backbone interact. energy: 1.012 local terms energy: -120.328867 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -28.460 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -441.197240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.197240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.051260 (E_RNA) where: Base-Base interactions energy: -332.007 where: short stacking energy: -121.485 Base-Backbone interact. energy: 0.050 local terms energy: -118.094698 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 8.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -347.193371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.193371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.948864 (E_RNA) where: Base-Base interactions energy: -261.794 where: short stacking energy: -92.852 Base-Backbone interact. energy: 0.215 local terms energy: -97.370102 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 11.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -501.530452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.530452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.858953 (E_RNA) where: Base-Base interactions energy: -375.726 where: short stacking energy: -137.921 Base-Backbone interact. energy: -0.060 local terms energy: -130.073229 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 4.329 (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: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -479.376290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.376290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.146610 (E_RNA) where: Base-Base interactions energy: -365.214 where: short stacking energy: -109.682 Base-Backbone interact. energy: -0.280 local terms energy: -120.652908 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -26.517 Dist. restrs. and SS energy: 6.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -456.476066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.476066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.458483 (E_RNA) where: Base-Base interactions energy: -336.887 where: short stacking energy: -123.500 Base-Backbone interact. energy: -0.330 local terms energy: -127.240766 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 7.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -460.932454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.932454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.095926 (E_RNA) where: Base-Base interactions energy: -347.498 where: short stacking energy: -124.762 Base-Backbone interact. energy: 2.179 local terms energy: -122.776929 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 7.163 (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: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -432.103266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.103266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.140643 (E_RNA) where: Base-Base interactions energy: -328.365 where: short stacking energy: -110.953 Base-Backbone interact. energy: -0.349 local terms energy: -112.425907 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -32.988 Dist. restrs. and SS energy: 9.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -458.632855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.632855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.501345 (E_RNA) where: Base-Base interactions energy: -342.420 where: short stacking energy: -126.624 Base-Backbone interact. energy: -0.136 local terms energy: -122.975490 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: 6.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -467.789633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.789633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.088580 (E_RNA) where: Base-Base interactions energy: -364.797 where: short stacking energy: -128.520 Base-Backbone interact. energy: 0.749 local terms energy: -112.040588 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -31.424 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: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -444.860783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.860783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.001605 (E_RNA) where: Base-Base interactions energy: -324.412 where: short stacking energy: -115.339 Base-Backbone interact. energy: -0.028 local terms energy: -123.561698 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -32.531 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -447.844721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.844721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.635625 (E_RNA) where: Base-Base interactions energy: -335.897 where: short stacking energy: -123.262 Base-Backbone interact. energy: -0.483 local terms energy: -114.256223 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -31.839 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -357.106221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.106221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.585195 (E_RNA) where: Base-Base interactions energy: -268.534 where: short stacking energy: -101.034 Base-Backbone interact. energy: -0.158 local terms energy: -98.892990 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -23.844 Dist. restrs. and SS energy: 10.479 (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: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -509.117958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.117958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.827132 (E_RNA) where: Base-Base interactions energy: -381.565 where: short stacking energy: -132.825 Base-Backbone interact. energy: -0.065 local terms energy: -131.197613 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -473.409768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.409768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.757667 (E_RNA) where: Base-Base interactions energy: -356.851 where: short stacking energy: -124.096 Base-Backbone interact. energy: -0.120 local terms energy: -124.914470 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: 8.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -487.195229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.195229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.921685 (E_RNA) where: Base-Base interactions energy: -351.691 where: short stacking energy: -118.938 Base-Backbone interact. energy: 0.546 local terms energy: -141.776545 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -32.635 Dist. restrs. and SS energy: 5.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -434.394912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.394912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.831967 (E_RNA) where: Base-Base interactions energy: -325.100 where: short stacking energy: -113.280 Base-Backbone interact. energy: -0.549 local terms energy: -118.182754 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -29.551 Dist. restrs. and SS energy: 9.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -469.449097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.449097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.201654 (E_RNA) where: Base-Base interactions energy: -360.174 where: short stacking energy: -117.596 Base-Backbone interact. energy: -0.180 local terms energy: -119.127504 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -31.411 Dist. restrs. and SS energy: 9.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -422.519032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.519032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.352326 (E_RNA) where: Base-Base interactions energy: -313.934 where: short stacking energy: -105.038 Base-Backbone interact. energy: -0.340 local terms energy: -115.242162 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 6.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -445.580473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.580473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.240482 (E_RNA) where: Base-Base interactions energy: -332.907 where: short stacking energy: -107.990 Base-Backbone interact. energy: -0.508 local terms energy: -115.825435 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -448.427746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.427746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.760770 (E_RNA) where: Base-Base interactions energy: -336.180 where: short stacking energy: -122.754 Base-Backbone interact. energy: -0.073 local terms energy: -119.507785 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -31.993 Dist. restrs. and SS energy: 7.333 (S_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: 12 Temperature: 1.300000 Total energy: -430.964866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.964866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.015817 (E_RNA) where: Base-Base interactions energy: -333.176 where: short stacking energy: -114.667 Base-Backbone interact. energy: -0.296 local terms energy: -104.544298 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 7.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -320.943556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.943556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.253284 (E_RNA) where: Base-Base interactions energy: -232.288 where: short stacking energy: -79.858 Base-Backbone interact. energy: -0.318 local terms energy: -103.643356 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -24.818 Dist. restrs. and SS energy: 14.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -509.063308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.063308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.809731 (E_RNA) where: Base-Base interactions energy: -368.990 where: short stacking energy: -140.766 Base-Backbone interact. energy: -0.902 local terms energy: -145.917901 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 6.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -494.729091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.729091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.830835 (E_RNA) where: Base-Base interactions energy: -369.098 where: short stacking energy: -133.206 Base-Backbone interact. energy: -0.775 local terms energy: -130.957636 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -31.857 Dist. restrs. and SS energy: 6.102 (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: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -470.480962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.480962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.920985 (E_RNA) where: Base-Base interactions energy: -352.579 where: short stacking energy: -115.968 Base-Backbone interact. energy: -0.071 local terms energy: -123.271043 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -29.935 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -495.230281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.230281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.791070 (E_RNA) where: Base-Base interactions energy: -369.624 where: short stacking energy: -133.492 Base-Backbone interact. energy: -0.056 local terms energy: -129.110991 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -467.222478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.222478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.422540 (E_RNA) where: Base-Base interactions energy: -343.116 where: short stacking energy: -113.792 Base-Backbone interact. energy: -0.361 local terms energy: -130.945390 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -27.747 Dist. restrs. and SS energy: 7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -462.918505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.918505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.044122 (E_RNA) where: Base-Base interactions energy: -343.986 where: short stacking energy: -113.619 Base-Backbone interact. energy: -0.285 local terms energy: -123.773591 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -27.878 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: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -413.072959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.072959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.246375 (E_RNA) where: Base-Base interactions energy: -319.425 where: short stacking energy: -118.265 Base-Backbone interact. energy: 0.609 local terms energy: -100.430548 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -28.781 Dist. restrs. and SS energy: 6.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -452.738419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.738419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.685384 (E_RNA) where: Base-Base interactions energy: -330.208 where: short stacking energy: -129.858 Base-Backbone interact. energy: -0.576 local terms energy: -130.901294 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 8.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -437.156771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.156771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.048237 (E_RNA) where: Base-Base interactions energy: -327.358 where: short stacking energy: -116.868 Base-Backbone interact. energy: -0.414 local terms energy: -116.276170 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -28.359 Dist. restrs. and SS energy: 6.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -329.260127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.260127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.034443 (E_RNA) where: Base-Base interactions energy: -245.235 where: short stacking energy: -82.182 Base-Backbone interact. energy: -0.313 local terms energy: -94.486812 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -26.784 Dist. restrs. and SS energy: 10.774 (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: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -505.280686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.280686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.786569 (E_RNA) where: Base-Base interactions energy: -365.918 where: short stacking energy: -130.752 Base-Backbone interact. energy: -0.507 local terms energy: -145.361328 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 6.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -491.503697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.503697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.934831 (E_RNA) where: Base-Base interactions energy: -355.726 where: short stacking energy: -113.827 Base-Backbone interact. energy: 1.385 local terms energy: -139.593880 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -510.928455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.928455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.112974 (E_RNA) where: Base-Base interactions energy: -374.650 where: short stacking energy: -136.406 Base-Backbone interact. energy: -0.307 local terms energy: -141.156214 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 5.185 (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: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -461.154401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.154401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.780007 (E_RNA) where: Base-Base interactions energy: -333.660 where: short stacking energy: -126.140 Base-Backbone interact. energy: -0.455 local terms energy: -135.665501 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 8.626 (S_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: 14 Temperature: 1.100000 Total energy: -468.504948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.504948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.209974 (E_RNA) where: Base-Base interactions energy: -340.838 where: short stacking energy: -116.556 Base-Backbone interact. energy: -0.196 local terms energy: -136.176375 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 8.705 (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: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -439.600752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.600752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.213049 (E_RNA) where: Base-Base interactions energy: -324.245 where: short stacking energy: -117.274 Base-Backbone interact. energy: -0.655 local terms energy: -122.312631 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 7.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -439.330767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.330767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.895983 (E_RNA) where: Base-Base interactions energy: -331.457 where: short stacking energy: -118.419 Base-Backbone interact. energy: -0.217 local terms energy: -126.222178 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -34.481 Dist. restrs. and SS energy: 18.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -394.784274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.784274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.662128 (E_RNA) where: Base-Base interactions energy: -285.526 where: short stacking energy: -109.768 Base-Backbone interact. energy: -0.906 local terms energy: -119.673895 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 10.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -420.783106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.783106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.555217 (E_RNA) where: Base-Base interactions energy: -317.634 where: short stacking energy: -118.725 Base-Backbone interact. energy: 1.331 local terms energy: -109.500642 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -30.644 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -397.165628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.165628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.912215 (E_RNA) where: Base-Base interactions energy: -307.170 where: short stacking energy: -107.473 Base-Backbone interact. energy: -1.119 local terms energy: -93.623475 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -29.959 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -501.469895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.469895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.911157 (E_RNA) where: Base-Base interactions energy: -359.139 where: short stacking energy: -128.975 Base-Backbone interact. energy: -0.031 local terms energy: -150.741202 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 8.441 (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: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -523.441394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.441394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.667856 (E_RNA) where: Base-Base interactions energy: -385.117 where: short stacking energy: -137.836 Base-Backbone interact. energy: -0.521 local terms energy: -140.029977 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -487.605757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.605757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.873189 (E_RNA) where: Base-Base interactions energy: -356.558 where: short stacking energy: -124.071 Base-Backbone interact. energy: 0.089 local terms energy: -135.403519 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -30.705 Dist. restrs. and SS energy: 4.267 (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: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -483.153321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.153321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.641077 (E_RNA) where: Base-Base interactions energy: -349.681 where: short stacking energy: -130.425 Base-Backbone interact. energy: -0.586 local terms energy: -140.373743 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -32.437 Dist. restrs. and SS energy: 7.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -463.653461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.653461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.047705 (E_RNA) where: Base-Base interactions energy: -345.637 where: short stacking energy: -128.022 Base-Backbone interact. energy: -0.345 local terms energy: -124.066574 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 6.394 (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: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -459.869825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.869825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.001802 (E_RNA) where: Base-Base interactions energy: -334.784 where: short stacking energy: -125.888 Base-Backbone interact. energy: -0.343 local terms energy: -135.874256 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 11.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -423.709547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.709547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.978116 (E_RNA) where: Base-Base interactions energy: -312.560 where: short stacking energy: -116.525 Base-Backbone interact. energy: 0.036 local terms energy: -119.454835 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -32.916 Dist. restrs. and SS energy: 8.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -438.081808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.081808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.244823 (E_RNA) where: Base-Base interactions energy: -320.611 where: short stacking energy: -105.977 Base-Backbone interact. energy: -0.607 local terms energy: -124.203243 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -32.099 Dist. restrs. and SS energy: 7.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -395.398655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.398655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.960146 (E_RNA) where: Base-Base interactions energy: -283.194 where: short stacking energy: -113.103 Base-Backbone interact. energy: -0.386 local terms energy: -123.479167 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -30.457 Dist. restrs. and SS energy: 11.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -393.626769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.626769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.157884 (E_RNA) where: Base-Base interactions energy: -290.764 where: short stacking energy: -93.859 Base-Backbone interact. energy: -0.594 local terms energy: -114.799150 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -26.842 Dist. restrs. and SS energy: 12.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -526.954577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.954577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.708336 (E_RNA) where: Base-Base interactions energy: -387.172 where: short stacking energy: -137.951 Base-Backbone interact. energy: -0.566 local terms energy: -140.970195 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -39.582 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: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -497.186176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.186176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.518750 (E_RNA) where: Base-Base interactions energy: -369.943 where: short stacking energy: -139.207 Base-Backbone interact. energy: 0.005 local terms energy: -134.580401 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 7.333 (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: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -477.948569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.948569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.625639 (E_RNA) where: Base-Base interactions energy: -348.448 where: short stacking energy: -126.899 Base-Backbone interact. energy: -0.093 local terms energy: -134.084270 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -31.371 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -486.296976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.296976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.491609 (E_RNA) where: Base-Base interactions energy: -370.716 where: short stacking energy: -128.120 Base-Backbone interact. energy: 0.525 local terms energy: -126.300435 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -31.120 Dist. restrs. and SS energy: 10.195 (S_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: 16 Temperature: 1.100000 Total energy: -464.230529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.230529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.178053 (E_RNA) where: Base-Base interactions energy: -351.187 where: short stacking energy: -124.570 Base-Backbone interact. energy: -0.534 local terms energy: -116.457145 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -33.371 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: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -448.233056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.233056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.199629 (E_RNA) where: Base-Base interactions energy: -345.313 where: short stacking energy: -116.026 Base-Backbone interact. energy: -0.441 local terms energy: -106.445820 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -31.210 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -460.807316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.807316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.046349 (E_RNA) where: Base-Base interactions energy: -341.577 where: short stacking energy: -124.814 Base-Backbone interact. energy: -0.080 local terms energy: -126.389713 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 7.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -412.939355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.939355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.118645 (E_RNA) where: Base-Base interactions energy: -293.775 where: short stacking energy: -106.001 Base-Backbone interact. energy: 0.055 local terms energy: -131.398200 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -31.025 Dist. restrs. and SS energy: 12.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -383.070155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.070155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.906364 (E_RNA) where: Base-Base interactions energy: -285.220 where: short stacking energy: -101.217 Base-Backbone interact. energy: -0.509 local terms energy: -106.177062 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -26.196 Dist. restrs. and SS energy: 8.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -416.914394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.914394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.493215 (E_RNA) where: Base-Base interactions energy: -303.091 where: short stacking energy: -109.758 Base-Backbone interact. energy: 0.133 local terms energy: -123.535296 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 9.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -528.978346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.978346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.194074 (E_RNA) where: Base-Base interactions energy: -386.327 where: short stacking energy: -139.902 Base-Backbone interact. energy: -0.206 local terms energy: -145.660845 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -495.318282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.318282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.696076 (E_RNA) where: Base-Base interactions energy: -378.826 where: short stacking energy: -121.592 Base-Backbone interact. energy: -0.461 local terms energy: -119.408995 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -32.085 Dist. restrs. and SS energy: 3.378 (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: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -478.852055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.852055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.619707 (E_RNA) where: Base-Base interactions energy: -369.575 where: short stacking energy: -133.637 Base-Backbone interact. energy: -0.043 local terms energy: -114.001057 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -6.875 tors. eta vs tors. theta energy: -30.263 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -499.478127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.478127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.356656 (E_RNA) where: Base-Base interactions energy: -374.334 where: short stacking energy: -130.542 Base-Backbone interact. energy: -0.061 local terms energy: -127.962023 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -461.871033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.871033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.754139 (E_RNA) where: Base-Base interactions energy: -350.702 where: short stacking energy: -123.439 Base-Backbone interact. energy: -0.540 local terms energy: -120.512366 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -31.111 Dist. restrs. and SS energy: 9.883 (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: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -476.834052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.834052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.011597 (E_RNA) where: Base-Base interactions energy: -345.143 where: short stacking energy: -123.328 Base-Backbone interact. energy: -0.132 local terms energy: -135.736015 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 4.178 (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: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -446.717021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.717021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.815523 (E_RNA) where: Base-Base interactions energy: -336.554 where: short stacking energy: -120.347 Base-Backbone interact. energy: -0.178 local terms energy: -120.083813 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -33.016 Dist. restrs. and SS energy: 10.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -415.395106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.395106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.893339 (E_RNA) where: Base-Base interactions energy: -316.427 where: short stacking energy: -104.217 Base-Backbone interact. energy: 0.753 local terms energy: -108.219619 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -24.103 Dist. restrs. and SS energy: 8.498 (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: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -408.498040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.498040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.366487 (E_RNA) where: Base-Base interactions energy: -304.027 where: short stacking energy: -110.450 Base-Backbone interact. energy: -1.588 local terms energy: -111.751932 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -11.245 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 8.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -411.168297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.168297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.448360 (E_RNA) where: Base-Base interactions energy: -303.249 where: short stacking energy: -118.455 Base-Backbone interact. energy: 0.897 local terms energy: -120.096089 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -32.281 Dist. restrs. and SS energy: 11.280 (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: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -505.798704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.798704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.479934 (E_RNA) where: Base-Base interactions energy: -380.281 where: short stacking energy: -132.483 Base-Backbone interact. energy: -0.141 local terms energy: -130.057374 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -30.686 Dist. restrs. and SS energy: 4.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -512.098299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.098299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.435252 (E_RNA) where: Base-Base interactions energy: -371.733 where: short stacking energy: -131.985 Base-Backbone interact. energy: 1.418 local terms energy: -146.119820 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -495.256962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.256962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.440729 (E_RNA) where: Base-Base interactions energy: -371.248 where: short stacking energy: -131.217 Base-Backbone interact. energy: 0.235 local terms energy: -128.427810 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 4.184 (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: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -477.216955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.216955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.550648 (E_RNA) where: Base-Base interactions energy: -348.463 where: short stacking energy: -118.412 Base-Backbone interact. energy: 0.388 local terms energy: -135.475546 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -32.960 Dist. restrs. and SS energy: 6.334 (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: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -473.035894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.035894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.021808 (E_RNA) where: Base-Base interactions energy: -350.042 where: short stacking energy: -124.420 Base-Backbone interact. energy: 0.342 local terms energy: -132.321799 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: 8.986 (S_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: 18 Temperature: 1.150000 Total energy: -456.182700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.182700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.870796 (E_RNA) where: Base-Base interactions energy: -329.610 where: short stacking energy: -106.030 Base-Backbone interact. energy: -0.107 local terms energy: -131.154729 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -33.970 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -406.526456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.526456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.102724 (E_RNA) where: Base-Base interactions energy: -312.194 where: short stacking energy: -107.511 Base-Backbone interact. energy: -0.800 local terms energy: -99.124086 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -23.175 Dist. restrs. and SS energy: 5.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -440.059060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.059060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.787514 (E_RNA) where: Base-Base interactions energy: -328.818 where: short stacking energy: -120.571 Base-Backbone interact. energy: -0.298 local terms energy: -116.671286 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 5.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -440.387170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.387170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.177459 (E_RNA) where: Base-Base interactions energy: -328.431 where: short stacking energy: -115.417 Base-Backbone interact. energy: 1.334 local terms energy: -124.079557 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -32.740 Dist. restrs. and SS energy: 10.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -353.689238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.689238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.015008 (E_RNA) where: Base-Base interactions energy: -262.363 where: short stacking energy: -90.043 Base-Backbone interact. energy: 0.941 local terms energy: -104.593257 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -5.753 tors. eta vs tors. theta energy: -25.033 Dist. restrs. and SS energy: 12.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -495.564582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.564582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.031303 (E_RNA) where: Base-Base interactions energy: -363.409 where: short stacking energy: -128.607 Base-Backbone interact. energy: 1.957 local terms energy: -140.579582 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 6.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -524.390422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.390422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.686621 (E_RNA) where: Base-Base interactions energy: -396.612 where: short stacking energy: -140.311 Base-Backbone interact. energy: -0.247 local terms energy: -130.827692 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -500.544379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.544379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.304354 (E_RNA) where: Base-Base interactions energy: -372.042 where: short stacking energy: -132.958 Base-Backbone interact. energy: -0.107 local terms energy: -136.154794 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 7.760 (S_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: 19 Temperature: 1.050000 Total energy: -471.218427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.218427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.409157 (E_RNA) where: Base-Base interactions energy: -350.493 where: short stacking energy: -130.379 Base-Backbone interact. energy: -0.059 local terms energy: -127.857029 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 7.191 (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: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -483.890532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.890532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.391589 (E_RNA) where: Base-Base interactions energy: -373.717 where: short stacking energy: -137.550 Base-Backbone interact. energy: -0.775 local terms energy: -120.899408 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 11.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -448.249869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.249869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.531102 (E_RNA) where: Base-Base interactions energy: -340.490 where: short stacking energy: -116.010 Base-Backbone interact. energy: -0.014 local terms energy: -116.269414 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 8.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -433.703004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.703004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.971332 (E_RNA) where: Base-Base interactions energy: -313.099 where: short stacking energy: -106.170 Base-Backbone interact. energy: -0.031 local terms energy: -123.842069 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -27.080 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -455.553027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.553027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.678714 (E_RNA) where: Base-Base interactions energy: -362.604 where: short stacking energy: -134.193 Base-Backbone interact. energy: -0.135 local terms energy: -98.939178 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -35.126 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: 9, replica: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -429.438484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.438484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.784377 (E_RNA) where: Base-Base interactions energy: -334.917 where: short stacking energy: -121.537 Base-Backbone interact. energy: -0.190 local terms energy: -104.677768 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -33.218 Dist. restrs. and SS energy: 10.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -377.018974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.018974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.982274 (E_RNA) where: Base-Base interactions energy: -292.071 where: short stacking energy: -104.612 Base-Backbone interact. energy: -1.625 local terms energy: -89.285984 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -6.266 tors. eta vs tors. theta energy: -28.781 Dist. restrs. and SS energy: 5.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -526.250223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.250223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.479742 (E_RNA) where: Base-Base interactions energy: -391.275 where: short stacking energy: -128.369 Base-Backbone interact. energy: -0.217 local terms energy: -135.988312 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -494.495716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.495716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.729113 (E_RNA) where: Base-Base interactions energy: -366.253 where: short stacking energy: -127.625 Base-Backbone interact. energy: -0.057 local terms energy: -131.419602 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -32.011 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -483.979610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.979610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.400917 (E_RNA) where: Base-Base interactions energy: -356.369 where: short stacking energy: -133.554 Base-Backbone interact. energy: -0.023 local terms energy: -133.008235 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 5.421 (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: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -482.652236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.652236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.514398 (E_RNA) where: Base-Base interactions energy: -362.129 where: short stacking energy: -131.573 Base-Backbone interact. energy: -0.624 local terms energy: -123.761310 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -32.411 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -480.221246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.221246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.517303 (E_RNA) where: Base-Base interactions energy: -360.042 where: short stacking energy: -137.749 Base-Backbone interact. energy: 0.007 local terms energy: -132.482522 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -32.721 Dist. restrs. and SS energy: 12.296 (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: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -469.120873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.120873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.420099 (E_RNA) where: Base-Base interactions energy: -339.261 where: short stacking energy: -128.654 Base-Backbone interact. energy: -0.634 local terms energy: -134.524551 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 5.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -474.170632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.170632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.619859 (E_RNA) where: Base-Base interactions energy: -354.059 where: short stacking energy: -129.525 Base-Backbone interact. energy: -1.273 local terms energy: -126.287431 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -35.744 Dist. restrs. and SS energy: 7.449 (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: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -402.848593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.848593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.671466 (E_RNA) where: Base-Base interactions energy: -314.030 where: short stacking energy: -110.817 Base-Backbone interact. energy: 1.428 local terms energy: -106.070104 where: bonds (distance) C4'-P energy: -11.695 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -28.937 Dist. restrs. and SS energy: 15.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -391.084032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.084032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.262499 (E_RNA) where: Base-Base interactions energy: -297.184 where: short stacking energy: -108.280 Base-Backbone interact. energy: -0.091 local terms energy: -105.970352 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -9.799 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 9.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.983 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -420.565455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.565455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.272202 (E_RNA) where: Base-Base interactions energy: -323.629 where: short stacking energy: -113.488 Base-Backbone interact. energy: 1.135 local terms energy: -101.777645 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -29.279 Dist. restrs. and SS energy: 3.707 (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: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -528.647462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.647462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.430971 (E_RNA) where: Base-Base interactions energy: -392.009 where: short stacking energy: -133.576 Base-Backbone interact. energy: 0.741 local terms energy: -141.162765 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -35.769 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: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -505.163337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.163337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.167410 (E_RNA) where: Base-Base interactions energy: -380.778 where: short stacking energy: -128.325 Base-Backbone interact. energy: 2.442 local terms energy: -132.831644 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -32.144 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -487.965880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.965880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.292654 (E_RNA) where: Base-Base interactions energy: -364.499 where: short stacking energy: -123.469 Base-Backbone interact. energy: -0.049 local terms energy: -126.744552 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -33.194 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: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -490.511938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.511938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.517752 (E_RNA) where: Base-Base interactions energy: -376.186 where: short stacking energy: -134.101 Base-Backbone interact. energy: 0.659 local terms energy: -128.991346 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 14.006 (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: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -485.643715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.643715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.115460 (E_RNA) where: Base-Base interactions energy: -357.381 where: short stacking energy: -137.124 Base-Backbone interact. energy: -0.880 local terms energy: -132.854709 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 5.472 (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: 21 Temperature: 1.150000 Total energy: -477.770949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.770949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.841594 (E_RNA) where: Base-Base interactions energy: -358.779 where: short stacking energy: -133.861 Base-Backbone interact. energy: 0.405 local terms energy: -126.468535 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 7.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -449.878721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.878721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.894688 (E_RNA) where: Base-Base interactions energy: -328.396 where: short stacking energy: -107.695 Base-Backbone interact. energy: -0.003 local terms energy: -124.495120 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -31.467 Dist. restrs. and SS energy: 3.016 (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: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -421.667081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.667081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.222261 (E_RNA) where: Base-Base interactions energy: -310.917 where: short stacking energy: -104.516 Base-Backbone interact. energy: -0.232 local terms energy: -115.366743 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -28.671 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -401.769278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.769278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.513457 (E_RNA) where: Base-Base interactions energy: -295.106 where: short stacking energy: -99.319 Base-Backbone interact. energy: -1.029 local terms energy: -113.378589 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -27.088 Dist. restrs. and SS energy: 7.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -418.464449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.464449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.873648 (E_RNA) where: Base-Base interactions energy: -307.280 where: short stacking energy: -110.627 Base-Backbone interact. energy: 0.405 local terms energy: -115.998728 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -530.786454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.786454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.202874 (E_RNA) where: Base-Base interactions energy: -391.632 where: short stacking energy: -142.402 Base-Backbone interact. energy: -0.214 local terms energy: -143.357657 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 4.416 (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: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -493.448214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.448214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.718760 (E_RNA) where: Base-Base interactions energy: -363.656 where: short stacking energy: -134.036 Base-Backbone interact. energy: -0.078 local terms energy: -135.984608 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -30.100 Dist. restrs. and SS energy: 6.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -494.520030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.520030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.981730 (E_RNA) where: Base-Base interactions energy: -383.831 where: short stacking energy: -129.797 Base-Backbone interact. energy: -0.663 local terms energy: -122.488458 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 12.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -481.762606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.762606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.869411 (E_RNA) where: Base-Base interactions energy: -357.811 where: short stacking energy: -133.358 Base-Backbone interact. energy: -0.491 local terms energy: -132.568169 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: 9.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -490.954999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.954999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.932719 (E_RNA) where: Base-Base interactions energy: -349.290 where: short stacking energy: -138.989 Base-Backbone interact. energy: -0.704 local terms energy: -147.938771 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 6.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -480.933109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.933109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.680240 (E_RNA) where: Base-Base interactions energy: -363.601 where: short stacking energy: -128.624 Base-Backbone interact. energy: -0.536 local terms energy: -123.543202 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -441.127690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.127690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.688574 (E_RNA) where: Base-Base interactions energy: -324.621 where: short stacking energy: -120.881 Base-Backbone interact. energy: 0.111 local terms energy: -122.179150 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -35.698 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -441.719958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.719958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.775443 (E_RNA) where: Base-Base interactions energy: -320.820 where: short stacking energy: -118.883 Base-Backbone interact. energy: -0.035 local terms energy: -128.920921 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 8.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -426.817569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.817569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.804805 (E_RNA) where: Base-Base interactions energy: -320.081 where: short stacking energy: -101.294 Base-Backbone interact. energy: -0.178 local terms energy: -112.545719 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: 5.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -339.031543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.031543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.248399 (E_RNA) where: Base-Base interactions energy: -248.466 where: short stacking energy: -92.576 Base-Backbone interact. energy: -0.748 local terms energy: -104.120767 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -23.426 Dist. restrs. and SS energy: 12.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -524.993219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.993219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.364994 (E_RNA) where: Base-Base interactions energy: -398.553 where: short stacking energy: -146.876 Base-Backbone interact. energy: 0.852 local terms energy: -133.664207 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -502.864717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.864717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.266430 (E_RNA) where: Base-Base interactions energy: -375.870 where: short stacking energy: -137.513 Base-Backbone interact. energy: -0.409 local terms energy: -132.987981 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -31.137 Dist. restrs. and SS energy: 6.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -492.478019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.478019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.622544 (E_RNA) where: Base-Base interactions energy: -377.341 where: short stacking energy: -139.863 Base-Backbone interact. energy: -0.773 local terms energy: -128.508862 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -32.446 Dist. restrs. and SS energy: 14.145 (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: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -497.965345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.965345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.001131 (E_RNA) where: Base-Base interactions energy: -366.418 where: short stacking energy: -127.236 Base-Backbone interact. energy: 0.934 local terms energy: -138.516565 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -480.066387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.066387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.762608 (E_RNA) where: Base-Base interactions energy: -370.613 where: short stacking energy: -129.734 Base-Backbone interact. energy: -0.118 local terms energy: -115.032118 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -30.131 Dist. restrs. and SS energy: 5.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -472.343610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.343610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.494853 (E_RNA) where: Base-Base interactions energy: -353.429 where: short stacking energy: -128.103 Base-Backbone interact. energy: -1.056 local terms energy: -128.009761 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 10.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -455.141065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.141065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.038270 (E_RNA) where: Base-Base interactions energy: -334.632 where: short stacking energy: -121.768 Base-Backbone interact. energy: -0.261 local terms energy: -123.145528 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -454.355774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.355774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.321062 (E_RNA) where: Base-Base interactions energy: -331.487 where: short stacking energy: -119.322 Base-Backbone interact. energy: -0.228 local terms energy: -124.606038 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -32.714 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -444.671161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.671161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.429961 (E_RNA) where: Base-Base interactions energy: -332.777 where: short stacking energy: -116.326 Base-Backbone interact. energy: 0.026 local terms energy: -117.678551 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: 5.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -346.376344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.376344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.502847 (E_RNA) where: Base-Base interactions energy: -249.985 where: short stacking energy: -85.022 Base-Backbone interact. energy: -0.239 local terms energy: -115.278977 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -23.589 Dist. restrs. and SS energy: 19.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -512.390291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.390291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.439731 (E_RNA) where: Base-Base interactions energy: -381.824 where: short stacking energy: -128.603 Base-Backbone interact. energy: 2.334 local terms energy: -139.949264 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -29.121 Dist. restrs. and SS energy: 7.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -522.704805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.704805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.701835 (E_RNA) where: Base-Base interactions energy: -376.677 where: short stacking energy: -135.312 Base-Backbone interact. energy: 0.108 local terms energy: -155.132669 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 8.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -505.499544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.499544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.995373 (E_RNA) where: Base-Base interactions energy: -374.747 where: short stacking energy: -128.301 Base-Backbone interact. energy: -0.609 local terms energy: -134.640206 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: 4.496 (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: 24 Temperature: 1.050000 Total energy: -475.841064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.841064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.906077 (E_RNA) where: Base-Base interactions energy: -367.441 where: short stacking energy: -135.708 Base-Backbone interact. energy: -0.203 local terms energy: -121.262093 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -31.131 Dist. restrs. and SS energy: 13.065 (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: 24 Temperature: 1.100000 Total energy: -477.377374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.377374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.042766 (E_RNA) where: Base-Base interactions energy: -345.821 where: short stacking energy: -131.075 Base-Backbone interact. energy: -0.394 local terms energy: -139.828486 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -34.036 Dist. restrs. and SS energy: 8.665 (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: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -466.951847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.951847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.488941 (E_RNA) where: Base-Base interactions energy: -335.464 where: short stacking energy: -129.906 Base-Backbone interact. energy: -0.589 local terms energy: -138.436016 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 7.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -473.497763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.497763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.770312 (E_RNA) where: Base-Base interactions energy: -357.975 where: short stacking energy: -134.118 Base-Backbone interact. energy: 1.677 local terms energy: -127.472366 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 10.273 (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: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -460.639058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.639058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.702996 (E_RNA) where: Base-Base interactions energy: -331.605 where: short stacking energy: -116.035 Base-Backbone interact. energy: -0.268 local terms energy: -136.829390 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -35.933 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: 24 Temperature: 1.300000 Total energy: -459.663519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.663519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.976819 (E_RNA) where: Base-Base interactions energy: -343.476 where: short stacking energy: -112.503 Base-Backbone interact. energy: 2.121 local terms energy: -121.622371 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -33.589 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -363.672929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.672929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.345149 (E_RNA) where: Base-Base interactions energy: -264.733 where: short stacking energy: -90.032 Base-Backbone interact. energy: 0.536 local terms energy: -113.148004 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -18.179 Dist. restrs. and SS energy: 13.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -491.299627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.299627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.932128 (E_RNA) where: Base-Base interactions energy: -363.185 where: short stacking energy: -128.373 Base-Backbone interact. energy: -0.898 local terms energy: -132.848357 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -517.193952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.193952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.556272 (E_RNA) where: Base-Base interactions energy: -382.175 where: short stacking energy: -133.869 Base-Backbone interact. energy: -0.670 local terms energy: -138.711371 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -35.807 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: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -507.047939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.047939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.371664 (E_RNA) where: Base-Base interactions energy: -370.417 where: short stacking energy: -134.527 Base-Backbone interact. energy: -0.637 local terms energy: -141.317302 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 5.324 (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: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -487.154141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.154141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.287420 (E_RNA) where: Base-Base interactions energy: -361.080 where: short stacking energy: -135.840 Base-Backbone interact. energy: -0.534 local terms energy: -132.672954 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 7.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -470.826511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.826511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.830920 (E_RNA) where: Base-Base interactions energy: -351.858 where: short stacking energy: -129.386 Base-Backbone interact. energy: -0.789 local terms energy: -130.184116 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -29.727 Dist. restrs. and SS energy: 12.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -484.788098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.788098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.661687 (E_RNA) where: Base-Base interactions energy: -380.260 where: short stacking energy: -140.814 Base-Backbone interact. energy: -0.834 local terms energy: -112.567273 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: 8.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -459.173135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.173135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.057223 (E_RNA) where: Base-Base interactions energy: -339.683 where: short stacking energy: -114.598 Base-Backbone interact. energy: 3.115 local terms energy: -127.489538 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -32.715 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -443.240966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.240966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.464062 (E_RNA) where: Base-Base interactions energy: -330.585 where: short stacking energy: -122.688 Base-Backbone interact. energy: -0.057 local terms energy: -118.821989 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -31.550 Dist. restrs. and SS energy: 6.223 (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: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -430.366118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.366118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.676309 (E_RNA) where: Base-Base interactions energy: -335.271 where: short stacking energy: -128.673 Base-Backbone interact. energy: 1.548 local terms energy: -107.952778 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 11.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -361.086048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.086048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.116249 (E_RNA) where: Base-Base interactions energy: -263.398 where: short stacking energy: -89.036 Base-Backbone interact. energy: -0.217 local terms energy: -111.501700 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -3.873 tors. eta vs tors. theta energy: -30.566 Dist. restrs. and SS energy: 14.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -538.128521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.128521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.321260 (E_RNA) where: Base-Base interactions energy: -398.299 where: short stacking energy: -148.612 Base-Backbone interact. energy: -0.000 local terms energy: -146.022427 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 6.193 (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: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -479.258677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.258677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.192443 (E_RNA) where: Base-Base interactions energy: -349.905 where: short stacking energy: -123.562 Base-Backbone interact. energy: 1.580 local terms energy: -137.867479 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -29.113 Dist. restrs. and SS energy: 6.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -506.516376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.516376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.994327 (E_RNA) where: Base-Base interactions energy: -372.537 where: short stacking energy: -127.520 Base-Backbone interact. energy: -0.329 local terms energy: -139.128299 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 5.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -486.407921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.407921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.169224 (E_RNA) where: Base-Base interactions energy: -355.792 where: short stacking energy: -132.514 Base-Backbone interact. energy: 2.932 local terms energy: -141.309146 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 7.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -492.960923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.960923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.872853 (E_RNA) where: Base-Base interactions energy: -374.314 where: short stacking energy: -126.827 Base-Backbone interact. energy: -0.620 local terms energy: -125.939007 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -33.116 Dist. restrs. and SS energy: 7.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -466.757397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.757397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.727073 (E_RNA) where: Base-Base interactions energy: -354.784 where: short stacking energy: -125.569 Base-Backbone interact. energy: 5.104 local terms energy: -128.046668 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: 10.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -464.900273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.900273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.428452 (E_RNA) where: Base-Base interactions energy: -349.588 where: short stacking energy: -122.345 Base-Backbone interact. energy: 1.368 local terms energy: -125.284858 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -32.873 Dist. restrs. and SS energy: 8.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -443.155922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.155922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.417270 (E_RNA) where: Base-Base interactions energy: -338.907 where: short stacking energy: -114.743 Base-Backbone interact. energy: -0.950 local terms energy: -117.560831 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -30.650 Dist. restrs. and SS energy: 14.261 (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: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -448.366300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.366300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.706027 (E_RNA) where: Base-Base interactions energy: -347.111 where: short stacking energy: -115.733 Base-Backbone interact. energy: -0.978 local terms energy: -103.617789 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: -34.067 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: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -319.935180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.935180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.365487 (E_RNA) where: Base-Base interactions energy: -228.522 where: short stacking energy: -82.010 Base-Backbone interact. energy: -0.089 local terms energy: -104.754995 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -12.565 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 13.430 (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: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -543.335700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.335700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.457180 (E_RNA) where: Base-Base interactions energy: -397.479 where: short stacking energy: -150.190 Base-Backbone interact. energy: -0.444 local terms energy: -152.533633 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -42.148 Dist. restrs. and SS energy: 7.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -523.335797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.335797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.901048 (E_RNA) where: Base-Base interactions energy: -380.487 where: short stacking energy: -140.317 Base-Backbone interact. energy: -0.152 local terms energy: -149.262610 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 6.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -469.106231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.106231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.123258 (E_RNA) where: Base-Base interactions energy: -345.133 where: short stacking energy: -118.454 Base-Backbone interact. energy: -0.784 local terms energy: -130.206468 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -24.860 Dist. restrs. and SS energy: 7.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -493.340843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.340843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.275761 (E_RNA) where: Base-Base interactions energy: -365.566 where: short stacking energy: -131.793 Base-Backbone interact. energy: -0.702 local terms energy: -135.008087 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -35.011 Dist. restrs. and SS energy: 7.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -501.233899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.233899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.872660 (E_RNA) where: Base-Base interactions energy: -384.117 where: short stacking energy: -137.916 Base-Backbone interact. energy: -0.744 local terms energy: -128.012051 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -29.804 Dist. restrs. and SS energy: 11.639 (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: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -467.431876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.431876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.436230 (E_RNA) where: Base-Base interactions energy: -350.930 where: short stacking energy: -119.472 Base-Backbone interact. energy: 0.582 local terms energy: -126.088162 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -27.818 Dist. restrs. and SS energy: 9.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -467.844117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.844117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.039117 (E_RNA) where: Base-Base interactions energy: -352.573 where: short stacking energy: -120.968 Base-Backbone interact. energy: 0.956 local terms energy: -121.421254 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -30.927 Dist. restrs. and SS energy: 5.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -434.476574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.476574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.455620 (E_RNA) where: Base-Base interactions energy: -332.415 where: short stacking energy: -113.905 Base-Backbone interact. energy: -0.550 local terms energy: -111.491287 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -30.861 Dist. restrs. and SS energy: 9.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -445.602247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.602247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.570381 (E_RNA) where: Base-Base interactions energy: -334.181 where: short stacking energy: -118.447 Base-Backbone interact. energy: -0.737 local terms energy: -116.652475 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -31.607 Dist. restrs. and SS energy: 5.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -319.135813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.135813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.337454 (E_RNA) where: Base-Base interactions energy: -234.696 where: short stacking energy: -92.764 Base-Backbone interact. energy: -0.337 local terms energy: -98.304164 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -0.149 tors. eta vs tors. theta energy: -25.214 Dist. restrs. and SS energy: 14.202 (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: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -525.133023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.133023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.816644 (E_RNA) where: Base-Base interactions energy: -383.900 where: short stacking energy: -146.829 Base-Backbone interact. energy: -0.281 local terms energy: -149.635817 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 8.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -534.700002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.700002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.828521 (E_RNA) where: Base-Base interactions energy: -397.404 where: short stacking energy: -148.960 Base-Backbone interact. energy: 1.157 local terms energy: -144.581577 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -492.171382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.171382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.845109 (E_RNA) where: Base-Base interactions energy: -366.264 where: short stacking energy: -140.040 Base-Backbone interact. energy: -0.205 local terms energy: -133.376290 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 7.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -459.104459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.104459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.559079 (E_RNA) where: Base-Base interactions energy: -336.363 where: short stacking energy: -119.548 Base-Backbone interact. energy: 0.607 local terms energy: -127.803334 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -492.679796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.679796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.197683 (E_RNA) where: Base-Base interactions energy: -368.436 where: short stacking energy: -124.129 Base-Backbone interact. energy: -0.186 local terms energy: -133.576099 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: 9.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -463.803372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.803372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.226198 (E_RNA) where: Base-Base interactions energy: -341.081 where: short stacking energy: -119.772 Base-Backbone interact. energy: 1.118 local terms energy: -134.263711 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: 10.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -463.411985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.411985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.340766 (E_RNA) where: Base-Base interactions energy: -344.145 where: short stacking energy: -135.762 Base-Backbone interact. energy: -1.111 local terms energy: -130.084341 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 11.929 (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: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -465.071542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.071542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.645505 (E_RNA) where: Base-Base interactions energy: -340.535 where: short stacking energy: -124.112 Base-Backbone interact. energy: -0.024 local terms energy: -131.086457 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -30.718 Dist. restrs. and SS energy: 6.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -442.409009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.409009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.653773 (E_RNA) where: Base-Base interactions energy: -328.775 where: short stacking energy: -123.150 Base-Backbone interact. energy: -0.187 local terms energy: -120.692524 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -30.518 Dist. restrs. and SS energy: 7.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -323.802987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.802987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.877081 (E_RNA) where: Base-Base interactions energy: -223.967 where: short stacking energy: -73.223 Base-Backbone interact. energy: -0.188 local terms energy: -111.721466 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -22.496 Dist. restrs. and SS energy: 12.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -528.078489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.078489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.541766 (E_RNA) where: Base-Base interactions energy: -389.453 where: short stacking energy: -146.428 Base-Backbone interact. energy: -0.705 local terms energy: -144.383853 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 6.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -530.051378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.051378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.511977 (E_RNA) where: Base-Base interactions energy: -387.862 where: short stacking energy: -146.430 Base-Backbone interact. energy: -0.750 local terms energy: -147.899872 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 6.461 (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: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -495.435474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.435474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.037295 (E_RNA) where: Base-Base interactions energy: -357.851 where: short stacking energy: -132.535 Base-Backbone interact. energy: -0.277 local terms energy: -142.908624 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 5.602 (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: 29 Temperature: 1.050000 Total energy: -491.451893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.451893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.110169 (E_RNA) where: Base-Base interactions energy: -373.503 where: short stacking energy: -126.128 Base-Backbone interact. energy: -0.442 local terms energy: -124.165826 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 6.658 (S_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: 29 Temperature: 1.100000 Total energy: -458.153868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.153868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.897027 (E_RNA) where: Base-Base interactions energy: -333.081 where: short stacking energy: -109.454 Base-Backbone interact. energy: -1.668 local terms energy: -127.148704 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -30.230 Dist. restrs. and SS energy: 3.743 (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: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -459.539162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.539162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.520942 (E_RNA) where: Base-Base interactions energy: -345.121 where: short stacking energy: -126.649 Base-Backbone interact. energy: 0.848 local terms energy: -127.248416 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 11.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -477.858425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.858425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.401890 (E_RNA) where: Base-Base interactions energy: -354.153 where: short stacking energy: -133.486 Base-Backbone interact. energy: 1.217 local terms energy: -135.465302 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 10.543 (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: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -451.938083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.938083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.939924 (E_RNA) where: Base-Base interactions energy: -330.204 where: short stacking energy: -111.133 Base-Backbone interact. energy: -0.023 local terms energy: -128.712115 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -30.052 Dist. restrs. and SS energy: 7.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -456.157126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.157126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.259372 (E_RNA) where: Base-Base interactions energy: -328.069 where: short stacking energy: -117.590 Base-Backbone interact. energy: -0.379 local terms energy: -132.811901 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -31.597 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -333.818200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.818200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.832531 (E_RNA) where: Base-Base interactions energy: -263.661 where: short stacking energy: -81.180 Base-Backbone interact. energy: 3.431 local terms energy: -88.744162 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -15.060 Dist. restrs. and SS energy: 15.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -525.163887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.163887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.072848 (E_RNA) where: Base-Base interactions energy: -383.673 where: short stacking energy: -144.847 Base-Backbone interact. energy: -0.341 local terms energy: -148.058728 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 6.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -541.178633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.178633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.874997 (E_RNA) where: Base-Base interactions energy: -391.864 where: short stacking energy: -149.419 Base-Backbone interact. energy: -0.397 local terms energy: -157.614659 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 8.696 (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: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -485.972065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.972065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.564002 (E_RNA) where: Base-Base interactions energy: -369.122 where: short stacking energy: -116.076 Base-Backbone interact. energy: 1.384 local terms energy: -130.825592 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -31.435 Dist. restrs. and SS energy: 12.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -499.700366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.700366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.879138 (E_RNA) where: Base-Base interactions energy: -373.476 where: short stacking energy: -137.418 Base-Backbone interact. energy: -0.744 local terms energy: -131.659621 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 6.179 (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: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -449.669565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.669565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.109995 (E_RNA) where: Base-Base interactions energy: -326.142 where: short stacking energy: -116.670 Base-Backbone interact. energy: -0.289 local terms energy: -131.679404 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -34.256 Dist. restrs. and SS energy: 8.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -446.151966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.151966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.530069 (E_RNA) where: Base-Base interactions energy: -314.996 where: short stacking energy: -107.472 Base-Backbone interact. energy: 5.541 local terms energy: -140.075157 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -29.241 Dist. restrs. and SS energy: 3.378 (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: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -461.351132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.351132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.092123 (E_RNA) where: Base-Base interactions energy: -341.173 where: short stacking energy: -110.929 Base-Backbone interact. energy: -0.023 local terms energy: -125.895339 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -31.301 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -462.371064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.371064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.202914 (E_RNA) where: Base-Base interactions energy: -352.918 where: short stacking energy: -127.018 Base-Backbone interact. energy: 1.893 local terms energy: -114.177776 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -442.962246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.962246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.969633 (E_RNA) where: Base-Base interactions energy: -327.594 where: short stacking energy: -106.749 Base-Backbone interact. energy: -0.085 local terms energy: -117.290920 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -29.561 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -321.466725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.466725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.504061 (E_RNA) where: Base-Base interactions energy: -236.350 where: short stacking energy: -83.270 Base-Backbone interact. energy: -0.564 local terms energy: -97.589825 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -23.417 Dist. restrs. and SS energy: 13.037 (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: 31 Temperature: 0.900000 Total energy: -526.811015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.811015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.711859 (E_RNA) where: Base-Base interactions energy: -392.035 where: short stacking energy: -140.736 Base-Backbone interact. energy: -0.590 local terms energy: -142.086698 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 7.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -542.831091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.831091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.394510 (E_RNA) where: Base-Base interactions energy: -399.838 where: short stacking energy: -142.552 Base-Backbone interact. energy: -1.187 local terms energy: -147.369599 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -481.312292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.312292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.658587 (E_RNA) where: Base-Base interactions energy: -367.247 where: short stacking energy: -127.048 Base-Backbone interact. energy: -0.844 local terms energy: -124.567739 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -30.913 Dist. restrs. and SS energy: 11.346 (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: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -482.051583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.051583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.695363 (E_RNA) where: Base-Base interactions energy: -373.182 where: short stacking energy: -130.319 Base-Backbone interact. energy: 4.498 local terms energy: -121.011439 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -32.207 Dist. restrs. and SS energy: 7.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -479.414420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.414420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.065253 (E_RNA) where: Base-Base interactions energy: -348.080 where: short stacking energy: -124.584 Base-Backbone interact. energy: -0.821 local terms energy: -136.163841 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -33.689 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -465.750667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.750667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.352842 (E_RNA) where: Base-Base interactions energy: -339.712 where: short stacking energy: -113.624 Base-Backbone interact. energy: 0.012 local terms energy: -129.652717 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -32.306 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -433.640958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.640958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.863968 (E_RNA) where: Base-Base interactions energy: -316.676 where: short stacking energy: -108.697 Base-Backbone interact. energy: -1.014 local terms energy: -120.173755 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -25.567 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -462.918453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.918453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.995467 (E_RNA) where: Base-Base interactions energy: -345.906 where: short stacking energy: -128.494 Base-Backbone interact. energy: -1.310 local terms energy: -127.779651 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 12.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -437.650798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.650798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.190485 (E_RNA) where: Base-Base interactions energy: -342.020 where: short stacking energy: -125.659 Base-Backbone interact. energy: 0.092 local terms energy: -108.262403 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -32.202 Dist. restrs. and SS energy: 12.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -326.116246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.116246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.723350 (E_RNA) where: Base-Base interactions energy: -241.423 where: short stacking energy: -82.905 Base-Backbone interact. energy: 2.903 local terms energy: -99.203287 where: bonds (distance) C4'-P energy: -10.896 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 11.607 (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: 32 Temperature: 0.900000 Total energy: -549.806975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.806975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.286756 (E_RNA) where: Base-Base interactions energy: -403.588 where: short stacking energy: -144.911 Base-Backbone interact. energy: -0.749 local terms energy: -151.949378 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 6.480 (S_DIST_RNA) chem. 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: -522.395385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.395385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.512094 (E_RNA) where: Base-Base interactions energy: -389.367 where: short stacking energy: -138.516 Base-Backbone interact. energy: -0.333 local terms energy: -141.812794 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 9.117 (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: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -485.026519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.026519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.409413 (E_RNA) where: Base-Base interactions energy: -355.946 where: short stacking energy: -129.226 Base-Backbone interact. energy: -0.325 local terms energy: -136.138506 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -32.734 Dist. restrs. and SS energy: 7.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -489.330035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.330035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.896426 (E_RNA) where: Base-Base interactions energy: -377.497 where: short stacking energy: -139.226 Base-Backbone interact. energy: 5.371 local terms energy: -128.770695 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 11.566 (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: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -481.409429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.409429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.353708 (E_RNA) where: Base-Base interactions energy: -361.788 where: short stacking energy: -131.965 Base-Backbone interact. energy: -0.335 local terms energy: -123.230937 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -466.105487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.105487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.720074 (E_RNA) where: Base-Base interactions energy: -341.680 where: short stacking energy: -114.657 Base-Backbone interact. energy: 4.515 local terms energy: -135.555151 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -31.353 Dist. restrs. and SS energy: 6.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -471.270260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.270260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.802251 (E_RNA) where: Base-Base interactions energy: -348.978 where: short stacking energy: -132.332 Base-Backbone interact. energy: -1.004 local terms energy: -125.819752 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -429.044989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.044989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.310120 (E_RNA) where: Base-Base interactions energy: -326.406 where: short stacking energy: -119.618 Base-Backbone interact. energy: -0.406 local terms energy: -112.497242 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -27.156 Dist. restrs. and SS energy: 10.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -425.319369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.319369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.974068 (E_RNA) where: Base-Base interactions energy: -325.308 where: short stacking energy: -120.609 Base-Backbone interact. energy: 3.085 local terms energy: -107.751108 where: bonds (distance) C4'-P energy: -9.142 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -25.611 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -368.098162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.098162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.279572 (E_RNA) where: Base-Base interactions energy: -268.889 where: short stacking energy: -92.001 Base-Backbone interact. energy: 6.119 local terms energy: -116.508908 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -28.910 Dist. restrs. and SS energy: 11.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -546.329361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.329361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.177000 (E_RNA) where: Base-Base interactions energy: -404.062 where: short stacking energy: -146.483 Base-Backbone interact. energy: -0.447 local terms energy: -147.667645 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 5.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -536.551105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.551105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.652459 (E_RNA) where: Base-Base interactions energy: -397.005 where: short stacking energy: -148.381 Base-Backbone interact. energy: 0.918 local terms energy: -150.564939 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 10.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -504.282582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.282582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.143245 (E_RNA) where: Base-Base interactions energy: -382.919 where: short stacking energy: -129.779 Base-Backbone interact. energy: -0.498 local terms energy: -131.726594 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 10.861 (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: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -489.071533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.071533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.396687 (E_RNA) where: Base-Base interactions energy: -357.237 where: short stacking energy: -123.694 Base-Backbone interact. energy: -0.174 local terms energy: -134.985989 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -34.796 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: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -483.408381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.408381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.510875 (E_RNA) where: Base-Base interactions energy: -355.519 where: short stacking energy: -124.763 Base-Backbone interact. energy: -0.202 local terms energy: -139.789576 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -31.643 Dist. restrs. and SS energy: 12.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -479.593050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.593050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.446568 (E_RNA) where: Base-Base interactions energy: -354.315 where: short stacking energy: -130.126 Base-Backbone interact. energy: -1.779 local terms energy: -131.352873 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 7.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -449.022045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.022045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.345159 (E_RNA) where: Base-Base interactions energy: -337.874 where: short stacking energy: -119.069 Base-Backbone interact. energy: -0.403 local terms energy: -115.068295 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -453.243851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.243851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.494041 (E_RNA) where: Base-Base interactions energy: -344.116 where: short stacking energy: -123.397 Base-Backbone interact. energy: 0.308 local terms energy: -113.686049 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -415.643086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.643086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.824100 (E_RNA) where: Base-Base interactions energy: -311.203 where: short stacking energy: -107.711 Base-Backbone interact. energy: 8.500 local terms energy: -119.121546 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -26.658 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -373.035896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.035896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.747755 (E_RNA) where: Base-Base interactions energy: -277.823 where: short stacking energy: -102.078 Base-Backbone interact. energy: 0.256 local terms energy: -114.180493 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: 18.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -547.510454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.510454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.565417 (E_RNA) where: Base-Base interactions energy: -398.984 where: short stacking energy: -146.861 Base-Backbone interact. energy: -0.463 local terms energy: -155.118703 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 7.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -530.626571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.626571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.836686 (E_RNA) where: Base-Base interactions energy: -392.709 where: short stacking energy: -138.808 Base-Backbone interact. energy: -0.545 local terms energy: -146.582736 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -41.049 Dist. restrs. and SS energy: 9.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -491.557232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.557232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.899297 (E_RNA) where: Base-Base interactions energy: -359.483 where: short stacking energy: -122.743 Base-Backbone interact. energy: -1.174 local terms energy: -133.242483 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -29.224 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -480.569762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.569762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.669753 (E_RNA) where: Base-Base interactions energy: -367.683 where: short stacking energy: -122.051 Base-Backbone interact. energy: 1.907 local terms energy: -126.893290 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -31.406 Dist. restrs. and SS energy: 12.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -484.490924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.490924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.111455 (E_RNA) where: Base-Base interactions energy: -345.276 where: short stacking energy: -129.347 Base-Backbone interact. energy: 0.080 local terms energy: -145.915478 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 6.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -459.496820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.496820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.198863 (E_RNA) where: Base-Base interactions energy: -332.417 where: short stacking energy: -125.676 Base-Backbone interact. energy: 0.337 local terms energy: -132.118139 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -454.155497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.155497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.018117 (E_RNA) where: Base-Base interactions energy: -323.948 where: short stacking energy: -107.482 Base-Backbone interact. energy: -1.246 local terms energy: -133.823353 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 4.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -438.180003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.180003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.993963 (E_RNA) where: Base-Base interactions energy: -318.974 where: short stacking energy: -98.333 Base-Backbone interact. energy: -0.173 local terms energy: -122.846897 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -27.687 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: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -409.773658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.773658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.469725 (E_RNA) where: Base-Base interactions energy: -304.266 where: short stacking energy: -116.056 Base-Backbone interact. energy: -0.148 local terms energy: -116.055920 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -27.994 Dist. restrs. and SS energy: 10.696 (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: 34 Temperature: 1.350000 Total energy: -397.980670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.980670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.506318 (E_RNA) where: Base-Base interactions energy: -307.968 where: short stacking energy: -96.715 Base-Backbone interact. energy: 0.494 local terms energy: -103.032878 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 12.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -555.099848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.099848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.322579 (E_RNA) where: Base-Base interactions energy: -411.611 where: short stacking energy: -149.880 Base-Backbone interact. energy: -0.270 local terms energy: -148.441689 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 5.223 (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: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -507.562555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.562555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.079389 (E_RNA) where: Base-Base interactions energy: -365.747 where: short stacking energy: -127.761 Base-Backbone interact. energy: 0.122 local terms energy: -143.454764 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -522.534179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.534179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.287002 (E_RNA) where: Base-Base interactions energy: -391.691 where: short stacking energy: -146.960 Base-Backbone interact. energy: -0.175 local terms energy: -139.420534 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 8.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -487.092532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.092532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.059382 (E_RNA) where: Base-Base interactions energy: -344.509 where: short stacking energy: -134.774 Base-Backbone interact. energy: -0.702 local terms energy: -149.848143 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 7.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -472.184456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.184456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.881691 (E_RNA) where: Base-Base interactions energy: -351.060 where: short stacking energy: -122.156 Base-Backbone interact. energy: 0.077 local terms energy: -129.898546 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -30.815 Dist. restrs. and SS energy: 8.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -477.138850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.138850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.873695 (E_RNA) where: Base-Base interactions energy: -364.993 where: short stacking energy: -131.782 Base-Backbone interact. energy: 5.118 local terms energy: -125.999386 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -31.392 Dist. restrs. and SS energy: 8.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -451.464052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.464052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.355143 (E_RNA) where: Base-Base interactions energy: -327.839 where: short stacking energy: -119.264 Base-Backbone interact. energy: 1.345 local terms energy: -126.860963 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -29.091 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: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -444.421313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.421313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.794405 (E_RNA) where: Base-Base interactions energy: -328.363 where: short stacking energy: -121.149 Base-Backbone interact. energy: -0.293 local terms energy: -124.138159 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 8.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -404.540592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.540592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.504786 (E_RNA) where: Base-Base interactions energy: -306.812 where: short stacking energy: -101.385 Base-Backbone interact. energy: -0.179 local terms energy: -103.513961 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -5.881 tors. eta vs tors. theta energy: -23.872 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -347.653819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.653819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.857906 (E_RNA) where: Base-Base interactions energy: -268.656 where: short stacking energy: -92.734 Base-Backbone interact. energy: -0.138 local terms energy: -95.063993 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -24.275 Dist. restrs. and SS energy: 16.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -554.669152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.669152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.751875 (E_RNA) where: Base-Base interactions energy: -399.239 where: short stacking energy: -147.783 Base-Backbone interact. energy: -0.125 local terms energy: -160.387959 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 5.083 (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: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -505.534678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.534678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.692956 (E_RNA) where: Base-Base interactions energy: -377.015 where: short stacking energy: -133.165 Base-Backbone interact. energy: 1.667 local terms energy: -133.345130 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -520.405834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.405834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.431821 (E_RNA) where: Base-Base interactions energy: -392.627 where: short stacking energy: -148.397 Base-Backbone interact. energy: 1.210 local terms energy: -138.015269 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 9.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -496.567366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.567366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.355673 (E_RNA) where: Base-Base interactions energy: -363.131 where: short stacking energy: -137.256 Base-Backbone interact. energy: -0.408 local terms energy: -140.816972 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 7.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -484.756572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.756572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.405383 (E_RNA) where: Base-Base interactions energy: -362.374 where: short stacking energy: -123.767 Base-Backbone interact. energy: 0.128 local terms energy: -126.160119 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -29.151 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -459.818709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.818709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.881240 (E_RNA) where: Base-Base interactions energy: -343.173 where: short stacking energy: -121.838 Base-Backbone interact. energy: -0.609 local terms energy: -123.099805 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -27.870 Dist. restrs. and SS energy: 7.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -443.598432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.598432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.154737 (E_RNA) where: Base-Base interactions energy: -326.116 where: short stacking energy: -121.774 Base-Backbone interact. energy: -2.334 local terms energy: -121.705072 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -31.252 Dist. restrs. and SS energy: 6.556 (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: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -451.946759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.946759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.965960 (E_RNA) where: Base-Base interactions energy: -351.046 where: short stacking energy: -121.586 Base-Backbone interact. energy: -0.610 local terms energy: -111.310243 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -31.859 Dist. restrs. and SS energy: 11.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -396.370933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.370933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.257643 (E_RNA) where: Base-Base interactions energy: -300.417 where: short stacking energy: -97.177 Base-Backbone interact. energy: -0.607 local terms energy: -104.232900 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -25.620 Dist. restrs. and SS energy: 8.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -370.507551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.507551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.219255 (E_RNA) where: Base-Base interactions energy: -274.887 where: short stacking energy: -95.646 Base-Backbone interact. energy: -0.554 local terms energy: -103.778304 where: bonds (distance) C4'-P energy: -11.017 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -26.548 Dist. restrs. and SS energy: 8.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -551.211610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.211610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.402775 (E_RNA) where: Base-Base interactions energy: -398.361 where: short stacking energy: -149.696 Base-Backbone interact. energy: -0.501 local terms energy: -155.540935 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 3.191 (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: 37 Temperature: 0.950000 Total energy: -525.000069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.000069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.841578 (E_RNA) where: Base-Base interactions energy: -396.810 where: short stacking energy: -140.932 Base-Backbone interact. energy: -0.635 local terms energy: -135.395954 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -499.068948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.068948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.549088 (E_RNA) where: Base-Base interactions energy: -358.753 where: short stacking energy: -122.804 Base-Backbone interact. energy: 0.284 local terms energy: -144.080434 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -36.369 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: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -496.742893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.742893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.675915 (E_RNA) where: Base-Base interactions energy: -368.391 where: short stacking energy: -131.408 Base-Backbone interact. energy: -1.185 local terms energy: -134.099634 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 6.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -477.552679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.552679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.766609 (E_RNA) where: Base-Base interactions energy: -359.953 where: short stacking energy: -127.360 Base-Backbone interact. energy: 1.495 local terms energy: -128.308987 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 9.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -475.665040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.665040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.680823 (E_RNA) where: Base-Base interactions energy: -363.787 where: short stacking energy: -135.954 Base-Backbone interact. energy: -0.671 local terms energy: -125.222544 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -31.326 Dist. restrs. and SS energy: 14.016 (S_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: 37 Temperature: 1.200000 Total energy: -443.816505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.816505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.621823 (E_RNA) where: Base-Base interactions energy: -340.339 where: short stacking energy: -116.232 Base-Backbone interact. energy: 0.311 local terms energy: -109.594160 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -11.208 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -28.745 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -444.496418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.496418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.665517 (E_RNA) where: Base-Base interactions energy: -351.585 where: short stacking energy: -128.355 Base-Backbone interact. energy: 0.009 local terms energy: -101.089675 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -28.970 Dist. restrs. and SS energy: 8.169 (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: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -411.978855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.978855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.458273 (E_RNA) where: Base-Base interactions energy: -300.923 where: short stacking energy: -97.484 Base-Backbone interact. energy: 0.150 local terms energy: -114.685885 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -28.162 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -383.868074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.868074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.777758 (E_RNA) where: Base-Base interactions energy: -289.206 where: short stacking energy: -97.826 Base-Backbone interact. energy: -0.740 local terms energy: -99.831605 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -28.481 Dist. restrs. and SS energy: 5.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -553.132382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.132382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.600511 (E_RNA) where: Base-Base interactions energy: -404.314 where: short stacking energy: -146.835 Base-Backbone interact. energy: -0.433 local terms energy: -151.853186 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -535.697494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.697494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.409815 (E_RNA) where: Base-Base interactions energy: -399.948 where: short stacking energy: -138.279 Base-Backbone interact. energy: 0.327 local terms energy: -143.788464 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 7.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -518.527918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.527918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.627613 (E_RNA) where: Base-Base interactions energy: -384.804 where: short stacking energy: -140.247 Base-Backbone interact. energy: -1.145 local terms energy: -137.678837 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -40.900 Dist. restrs. and SS energy: 5.100 (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: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -486.606961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.606961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.996089 (E_RNA) where: Base-Base interactions energy: -365.114 where: short stacking energy: -130.591 Base-Backbone interact. energy: -0.963 local terms energy: -122.919153 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -465.770441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.770441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.126002 (E_RNA) where: Base-Base interactions energy: -345.569 where: short stacking energy: -115.082 Base-Backbone interact. energy: -0.271 local terms energy: -129.286048 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -30.041 Dist. restrs. and SS energy: 9.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -470.884101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.884101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.231450 (E_RNA) where: Base-Base interactions energy: -347.454 where: short stacking energy: -123.382 Base-Backbone interact. energy: 3.734 local terms energy: -131.510736 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -32.025 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -438.264851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.264851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.926736 (E_RNA) where: Base-Base interactions energy: -327.654 where: short stacking energy: -107.351 Base-Backbone interact. energy: -0.743 local terms energy: -114.529810 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -447.167209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.167209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.439638 (E_RNA) where: Base-Base interactions energy: -331.001 where: short stacking energy: -114.854 Base-Backbone interact. energy: 0.323 local terms energy: -120.761905 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -31.557 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -413.107725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.107725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.017973 (E_RNA) where: Base-Base interactions energy: -308.792 where: short stacking energy: -105.609 Base-Backbone interact. energy: 0.814 local terms energy: -112.040520 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -29.022 Dist. restrs. and SS energy: 6.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -407.534640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.534640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.119870 (E_RNA) where: Base-Base interactions energy: -317.212 where: short stacking energy: -103.783 Base-Backbone interact. energy: 6.374 local terms energy: -106.281484 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -26.183 Dist. restrs. and SS energy: 9.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -555.437778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.437778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.642861 (E_RNA) where: Base-Base interactions energy: -411.367 where: short stacking energy: -145.083 Base-Backbone interact. energy: 0.821 local terms energy: -148.096976 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: 3.205 (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: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -524.408583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.408583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.805398 (E_RNA) where: Base-Base interactions energy: -388.303 where: short stacking energy: -142.665 Base-Backbone interact. energy: 0.664 local terms energy: -143.166777 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 6.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -524.341724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.341724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.868585 (E_RNA) where: Base-Base interactions energy: -384.356 where: short stacking energy: -136.422 Base-Backbone interact. energy: -0.868 local terms energy: -146.643743 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -36.065 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: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -471.797986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.797986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.333234 (E_RNA) where: Base-Base interactions energy: -354.800 where: short stacking energy: -118.383 Base-Backbone interact. energy: 0.011 local terms energy: -119.544199 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -34.411 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: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -482.014981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.014981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.593271 (E_RNA) where: Base-Base interactions energy: -348.114 where: short stacking energy: -121.030 Base-Backbone interact. energy: 0.211 local terms energy: -138.690585 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 4.578 (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: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -450.430263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.430263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.838257 (E_RNA) where: Base-Base interactions energy: -332.297 where: short stacking energy: -122.213 Base-Backbone interact. energy: -0.064 local terms energy: -124.477544 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -28.787 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: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -453.776635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.776635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.843539 (E_RNA) where: Base-Base interactions energy: -349.533 where: short stacking energy: -128.894 Base-Backbone interact. energy: 5.080 local terms energy: -118.390690 where: bonds (distance) C4'-P energy: -10.275 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -31.877 Dist. restrs. and SS energy: 9.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -431.749836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.749836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.136127 (E_RNA) where: Base-Base interactions energy: -322.355 where: short stacking energy: -120.367 Base-Backbone interact. energy: 3.894 local terms energy: -118.675221 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -32.598 Dist. restrs. and SS energy: 5.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -412.127517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.127517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.856349 (E_RNA) where: Base-Base interactions energy: -292.647 where: short stacking energy: -111.904 Base-Backbone interact. energy: 2.682 local terms energy: -127.891728 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -401.523088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.523088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.487878 (E_RNA) where: Base-Base interactions energy: -299.630 where: short stacking energy: -99.496 Base-Backbone interact. energy: 0.614 local terms energy: -112.472296 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -29.044 Dist. restrs. and SS energy: 9.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -538.499336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.499336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.370940 (E_RNA) where: Base-Base interactions energy: -392.377 where: short stacking energy: -143.909 Base-Backbone interact. energy: -0.020 local terms energy: -149.974143 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -526.846282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.846282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.905456 (E_RNA) where: Base-Base interactions energy: -387.962 where: short stacking energy: -143.918 Base-Backbone interact. energy: 0.408 local terms energy: -141.351681 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -516.408785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.408785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.531907 (E_RNA) where: Base-Base interactions energy: -385.609 where: short stacking energy: -139.863 Base-Backbone interact. energy: -0.355 local terms energy: -139.568022 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 9.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -470.811339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.811339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.038452 (E_RNA) where: Base-Base interactions energy: -353.177 where: short stacking energy: -125.840 Base-Backbone interact. energy: 6.610 local terms energy: -128.470847 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -474.854381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.854381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.803428 (E_RNA) where: Base-Base interactions energy: -352.350 where: short stacking energy: -123.432 Base-Backbone interact. energy: 0.482 local terms energy: -126.934852 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -30.725 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -441.536813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.536813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.493068 (E_RNA) where: Base-Base interactions energy: -317.421 where: short stacking energy: -123.095 Base-Backbone interact. energy: 5.242 local terms energy: -136.313693 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: 6.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -449.520752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.520752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.416726 (E_RNA) where: Base-Base interactions energy: -333.658 where: short stacking energy: -125.153 Base-Backbone interact. energy: -1.063 local terms energy: -122.696327 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -29.131 Dist. restrs. and SS energy: 7.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -432.145680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.145680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.254303 (E_RNA) where: Base-Base interactions energy: -323.320 where: short stacking energy: -116.995 Base-Backbone interact. energy: 0.205 local terms energy: -120.138903 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -31.005 Dist. restrs. and SS energy: 11.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -383.460234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.460234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.745523 (E_RNA) where: Base-Base interactions energy: -282.546 where: short stacking energy: -106.512 Base-Backbone interact. energy: 1.865 local terms energy: -113.064226 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -26.222 Dist. restrs. and SS energy: 10.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -409.458986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.458986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.620271 (E_RNA) where: Base-Base interactions energy: -305.006 where: short stacking energy: -106.826 Base-Backbone interact. energy: -0.815 local terms energy: -112.858116 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -28.583 Dist. restrs. and SS energy: 9.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -531.864664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.864664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.228201 (E_RNA) where: Base-Base interactions energy: -392.098 where: short stacking energy: -141.018 Base-Backbone interact. energy: -0.700 local terms energy: -147.144870 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 6.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -539.593297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.593297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.923440 (E_RNA) where: Base-Base interactions energy: -389.779 where: short stacking energy: -138.795 Base-Backbone interact. energy: -0.255 local terms energy: -151.889039 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -38.229 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: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -510.497922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.497922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.736649 (E_RNA) where: Base-Base interactions energy: -377.644 where: short stacking energy: -131.354 Base-Backbone interact. energy: -0.795 local terms energy: -140.298066 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 8.239 (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: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -484.631328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.631328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.015127 (E_RNA) where: Base-Base interactions energy: -351.984 where: short stacking energy: -126.029 Base-Backbone interact. energy: -0.337 local terms energy: -135.693587 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -460.235759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.235759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.031238 (E_RNA) where: Base-Base interactions energy: -343.569 where: short stacking energy: -116.566 Base-Backbone interact. energy: 1.808 local terms energy: -121.269896 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -30.000 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -452.469378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.469378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.304875 (E_RNA) where: Base-Base interactions energy: -344.687 where: short stacking energy: -122.480 Base-Backbone interact. energy: 0.464 local terms energy: -115.082207 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 6.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -437.811027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.811027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.530197 (E_RNA) where: Base-Base interactions energy: -329.062 where: short stacking energy: -106.155 Base-Backbone interact. energy: 2.553 local terms energy: -121.021752 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 9.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -425.121520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.121520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.578804 (E_RNA) where: Base-Base interactions energy: -322.861 where: short stacking energy: -111.919 Base-Backbone interact. energy: 0.172 local terms energy: -107.889556 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 5.457 (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: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -413.642093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.642093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.015328 (E_RNA) where: Base-Base interactions energy: -312.206 where: short stacking energy: -109.431 Base-Backbone interact. energy: 2.011 local terms energy: -112.820309 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -27.009 Dist. restrs. and SS energy: 9.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -386.514260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.514260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.494443 (E_RNA) where: Base-Base interactions energy: -283.856 where: short stacking energy: -94.609 Base-Backbone interact. energy: -0.964 local terms energy: -112.004837 where: bonds (distance) C4'-P energy: -11.742 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -28.305 Dist. restrs. and SS energy: 9.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -544.401312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.401312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.260452 (E_RNA) where: Base-Base interactions energy: -396.775 where: short stacking energy: -144.837 Base-Backbone interact. energy: 0.829 local terms energy: -151.314805 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -38.132 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: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -534.329404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.329404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.921115 (E_RNA) where: Base-Base interactions energy: -393.451 where: short stacking energy: -139.594 Base-Backbone interact. energy: -1.140 local terms energy: -148.329404 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -40.982 Dist. restrs. and SS energy: 8.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -524.539725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.539725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.205401 (E_RNA) where: Base-Base interactions energy: -390.172 where: short stacking energy: -135.722 Base-Backbone interact. energy: -0.599 local terms energy: -142.434330 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 8.666 (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: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -486.255119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.255119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.972665 (E_RNA) where: Base-Base interactions energy: -367.140 where: short stacking energy: -128.667 Base-Backbone interact. energy: 0.500 local terms energy: -123.332898 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -468.573196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.573196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.672118 (E_RNA) where: Base-Base interactions energy: -346.133 where: short stacking energy: -121.310 Base-Backbone interact. energy: 4.231 local terms energy: -136.770480 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -32.490 Dist. restrs. and SS energy: 10.099 (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: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -455.901144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.901144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.167251 (E_RNA) where: Base-Base interactions energy: -350.019 where: short stacking energy: -123.839 Base-Backbone interact. energy: 4.582 local terms energy: -116.729626 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -28.569 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: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -440.903570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.903570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.426032 (E_RNA) where: Base-Base interactions energy: -319.746 where: short stacking energy: -117.326 Base-Backbone interact. energy: 2.751 local terms energy: -128.431349 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -29.627 Dist. restrs. and SS energy: 4.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -426.941655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.941655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.057063 (E_RNA) where: Base-Base interactions energy: -316.595 where: short stacking energy: -113.295 Base-Backbone interact. energy: -1.641 local terms energy: -111.820918 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -410.883478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.883478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.194431 (E_RNA) where: Base-Base interactions energy: -309.230 where: short stacking energy: -109.092 Base-Backbone interact. energy: -0.274 local terms energy: -108.690037 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -24.850 Dist. restrs. and SS energy: 7.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -367.593574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.593574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.377355 (E_RNA) where: Base-Base interactions energy: -278.719 where: short stacking energy: -100.049 Base-Backbone interact. energy: 3.950 local terms energy: -106.608560 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -22.220 Dist. restrs. and SS energy: 13.784 (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: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -539.100693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.100693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.795598 (E_RNA) where: Base-Base interactions energy: -392.604 where: short stacking energy: -144.155 Base-Backbone interact. energy: 0.221 local terms energy: -148.412992 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -36.225 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: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -523.899240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.899240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.223852 (E_RNA) where: Base-Base interactions energy: -385.017 where: short stacking energy: -139.634 Base-Backbone interact. energy: -1.496 local terms energy: -143.710993 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -528.933898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.933898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.076987 (E_RNA) where: Base-Base interactions energy: -386.793 where: short stacking energy: -133.147 Base-Backbone interact. energy: -0.802 local terms energy: -149.481610 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 8.143 (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: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -468.779017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.779017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.107008 (E_RNA) where: Base-Base interactions energy: -354.147 where: short stacking energy: -130.842 Base-Backbone interact. energy: 6.043 local terms energy: -128.003182 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -33.576 Dist. restrs. and SS energy: 7.328 (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: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -465.269279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.269279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.487196 (E_RNA) where: Base-Base interactions energy: -339.219 where: short stacking energy: -116.185 Base-Backbone interact. energy: 1.727 local terms energy: -132.995503 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -33.624 Dist. restrs. and SS energy: 5.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -446.442740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.442740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.732278 (E_RNA) where: Base-Base interactions energy: -338.048 where: short stacking energy: -121.058 Base-Backbone interact. energy: 2.669 local terms energy: -119.353236 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -29.766 Dist. restrs. and SS energy: 8.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -431.405077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.405077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.840277 (E_RNA) where: Base-Base interactions energy: -325.504 where: short stacking energy: -118.164 Base-Backbone interact. energy: 6.272 local terms energy: -123.608711 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -28.930 Dist. restrs. and SS energy: 11.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -423.463329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.463329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.584850 (E_RNA) where: Base-Base interactions energy: -309.223 where: short stacking energy: -100.277 Base-Backbone interact. energy: 2.325 local terms energy: -127.686222 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -28.104 Dist. restrs. and SS energy: 11.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -424.933001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.933001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.901690 (E_RNA) where: Base-Base interactions energy: -314.224 where: short stacking energy: -121.257 Base-Backbone interact. energy: 1.717 local terms energy: -118.394326 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -29.475 Dist. restrs. and SS energy: 5.969 (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: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -398.442762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.442762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.863322 (E_RNA) where: Base-Base interactions energy: -313.484 where: short stacking energy: -104.607 Base-Backbone interact. energy: 0.090 local terms energy: -97.469753 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 12.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -537.876078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.876078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.337521 (E_RNA) where: Base-Base interactions energy: -400.325 where: short stacking energy: -147.945 Base-Backbone interact. energy: -0.766 local terms energy: -141.246383 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: 4.461 (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: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -527.188966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.188966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.367416 (E_RNA) where: Base-Base interactions energy: -388.060 where: short stacking energy: -144.304 Base-Backbone interact. energy: 0.948 local terms energy: -142.254916 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -478.569181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.569181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.637523 (E_RNA) where: Base-Base interactions energy: -356.423 where: short stacking energy: -123.209 Base-Backbone interact. energy: 5.802 local terms energy: -136.016684 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -32.780 Dist. restrs. and SS energy: 8.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -510.971523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.971523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.402373 (E_RNA) where: Base-Base interactions energy: -379.811 where: short stacking energy: -141.792 Base-Backbone interact. energy: -0.408 local terms energy: -140.182940 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 9.431 (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: 44 Temperature: 1.100000 Total energy: -469.362444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.362444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.923087 (E_RNA) where: Base-Base interactions energy: -343.907 where: short stacking energy: -127.577 Base-Backbone interact. energy: 0.643 local terms energy: -130.658761 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -29.667 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -457.959460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.959460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.019602 (E_RNA) where: Base-Base interactions energy: -345.379 where: short stacking energy: -129.407 Base-Backbone interact. energy: -1.358 local terms energy: -118.282592 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -30.546 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: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -438.134760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.134760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.902331 (E_RNA) where: Base-Base interactions energy: -325.869 where: short stacking energy: -114.447 Base-Backbone interact. energy: 4.954 local terms energy: -120.987641 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -427.884647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.884647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.955993 (E_RNA) where: Base-Base interactions energy: -308.908 where: short stacking energy: -119.704 Base-Backbone interact. energy: -0.150 local terms energy: -124.897998 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -29.638 Dist. restrs. and SS energy: 6.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -431.199564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.199564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.175173 (E_RNA) where: Base-Base interactions energy: -317.777 where: short stacking energy: -100.125 Base-Backbone interact. energy: -1.074 local terms energy: -114.324416 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -24.490 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -405.119658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.119658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.990555 (E_RNA) where: Base-Base interactions energy: -306.436 where: short stacking energy: -109.362 Base-Backbone interact. energy: -1.076 local terms energy: -108.477924 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -28.082 Dist. restrs. and SS energy: 10.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -532.985245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.985245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.357393 (E_RNA) where: Base-Base interactions energy: -387.524 where: short stacking energy: -140.226 Base-Backbone interact. energy: -2.479 local terms energy: -147.355075 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -539.541822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.541822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.615245 (E_RNA) where: Base-Base interactions energy: -392.930 where: short stacking energy: -144.219 Base-Backbone interact. energy: -0.534 local terms energy: -149.152144 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -470.524233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.524233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.850571 (E_RNA) where: Base-Base interactions energy: -352.701 where: short stacking energy: -127.181 Base-Backbone interact. energy: 0.867 local terms energy: -127.016843 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 8.326 (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: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -502.892924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.892924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.415817 (E_RNA) where: Base-Base interactions energy: -380.897 where: short stacking energy: -139.321 Base-Backbone interact. energy: -0.554 local terms energy: -129.964273 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 8.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -483.649407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.649407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.647339 (E_RNA) where: Base-Base interactions energy: -345.918 where: short stacking energy: -123.735 Base-Backbone interact. energy: -0.022 local terms energy: -140.707201 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -34.482 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -450.601748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.601748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.508983 (E_RNA) where: Base-Base interactions energy: -322.873 where: short stacking energy: -107.310 Base-Backbone interact. energy: -0.108 local terms energy: -133.225578 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -437.304756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.304756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.092246 (E_RNA) where: Base-Base interactions energy: -329.695 where: short stacking energy: -112.659 Base-Backbone interact. energy: 4.294 local terms energy: -122.691116 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -29.325 Dist. restrs. and SS energy: 10.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -420.702490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.702490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.712337 (E_RNA) where: Base-Base interactions energy: -317.093 where: short stacking energy: -102.410 Base-Backbone interact. energy: -1.683 local terms energy: -113.936198 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -21.595 Dist. restrs. and SS energy: 12.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -423.416995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.416995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.346409 (E_RNA) where: Base-Base interactions energy: -312.747 where: short stacking energy: -111.563 Base-Backbone interact. energy: 1.153 local terms energy: -117.752146 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -28.603 Dist. restrs. and SS energy: 5.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -402.375982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.375982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.061528 (E_RNA) where: Base-Base interactions energy: -294.027 where: short stacking energy: -103.549 Base-Backbone interact. energy: 0.416 local terms energy: -117.450590 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -24.073 Dist. restrs. and SS energy: 8.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -547.920973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.920973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.864228 (E_RNA) where: Base-Base interactions energy: -402.001 where: short stacking energy: -147.119 Base-Backbone interact. energy: 0.004 local terms energy: -147.867046 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -525.479732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.479732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.056491 (E_RNA) where: Base-Base interactions energy: -389.182 where: short stacking energy: -139.289 Base-Backbone interact. energy: -2.061 local terms energy: -139.676213 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -518.959366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.959366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.862174 (E_RNA) where: Base-Base interactions energy: -375.243 where: short stacking energy: -143.777 Base-Backbone interact. energy: -0.602 local terms energy: -150.017403 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 6.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -459.656213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.656213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.242468 (E_RNA) where: Base-Base interactions energy: -339.912 where: short stacking energy: -124.531 Base-Backbone interact. energy: -1.893 local terms energy: -132.437044 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -31.670 Dist. restrs. and SS energy: 14.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -496.782437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.782437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.704163 (E_RNA) where: Base-Base interactions energy: -368.250 where: short stacking energy: -126.683 Base-Backbone interact. energy: -0.139 local terms energy: -130.314903 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -463.641777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.641777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.374948 (E_RNA) where: Base-Base interactions energy: -346.057 where: short stacking energy: -127.690 Base-Backbone interact. energy: 4.154 local terms energy: -129.382723 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -32.386 Dist. restrs. and SS energy: 6.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -411.140771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.140771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.619779 (E_RNA) where: Base-Base interactions energy: -321.240 where: short stacking energy: -108.634 Base-Backbone interact. energy: 3.168 local terms energy: -102.547938 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -23.061 Dist. restrs. and SS energy: 9.479 (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: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -437.290120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.290120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.290515 (E_RNA) where: Base-Base interactions energy: -327.465 where: short stacking energy: -118.380 Base-Backbone interact. energy: -0.363 local terms energy: -123.462376 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -31.612 Dist. restrs. and SS energy: 14.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -423.263361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.263361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.715411 (E_RNA) where: Base-Base interactions energy: -314.005 where: short stacking energy: -114.602 Base-Backbone interact. energy: 1.890 local terms energy: -115.599862 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -409.704467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.704467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.592107 (E_RNA) where: Base-Base interactions energy: -294.689 where: short stacking energy: -114.476 Base-Backbone interact. energy: -1.213 local terms energy: -121.690031 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -25.851 Dist. restrs. and SS energy: 7.888 (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: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -541.248225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.248225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.189414 (E_RNA) where: Base-Base interactions energy: -389.875 where: short stacking energy: -142.603 Base-Backbone interact. energy: 0.020 local terms energy: -154.334619 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -528.714105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.714105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.716641 (E_RNA) where: Base-Base interactions energy: -383.506 where: short stacking energy: -140.184 Base-Backbone interact. energy: -0.741 local terms energy: -150.470025 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -42.617 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -510.774286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.774286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.706690 (E_RNA) where: Base-Base interactions energy: -373.880 where: short stacking energy: -136.068 Base-Backbone interact. energy: -0.675 local terms energy: -141.151996 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 4.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -497.271142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.271142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.209387 (E_RNA) where: Base-Base interactions energy: -361.090 where: short stacking energy: -130.291 Base-Backbone interact. energy: -0.713 local terms energy: -138.406761 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -33.096 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -477.896003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.896003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.416095 (E_RNA) where: Base-Base interactions energy: -366.038 where: short stacking energy: -130.191 Base-Backbone interact. energy: -0.535 local terms energy: -113.930251 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -27.245 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -456.095382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.095382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.669785 (E_RNA) where: Base-Base interactions energy: -339.184 where: short stacking energy: -123.994 Base-Backbone interact. energy: 2.028 local terms energy: -130.487079 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 10.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -410.254323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.254323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.128445 (E_RNA) where: Base-Base interactions energy: -308.197 where: short stacking energy: -114.255 Base-Backbone interact. energy: 0.548 local terms energy: -110.478854 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -27.925 Dist. restrs. and SS energy: 7.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -447.674176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.674176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.344468 (E_RNA) where: Base-Base interactions energy: -354.888 where: short stacking energy: -116.911 Base-Backbone interact. energy: 1.587 local terms energy: -97.042674 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -428.147549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.147549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.228563 (E_RNA) where: Base-Base interactions energy: -329.797 where: short stacking energy: -113.998 Base-Backbone interact. energy: 0.400 local terms energy: -107.832060 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -29.592 Dist. restrs. and SS energy: 9.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -401.681583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.681583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.761394 (E_RNA) where: Base-Base interactions energy: -292.508 where: short stacking energy: -108.246 Base-Backbone interact. energy: -0.462 local terms energy: -116.791967 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -32.565 Dist. restrs. and SS energy: 8.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -542.803476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.803476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.605243 (E_RNA) where: Base-Base interactions energy: -403.466 where: short stacking energy: -148.543 Base-Backbone interact. energy: -0.449 local terms energy: -140.690219 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -518.047714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.047714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.568102 (E_RNA) where: Base-Base interactions energy: -374.221 where: short stacking energy: -141.692 Base-Backbone interact. energy: -0.877 local terms energy: -147.470476 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -509.200956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.200956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.554902 (E_RNA) where: Base-Base interactions energy: -370.041 where: short stacking energy: -136.498 Base-Backbone interact. energy: -0.680 local terms energy: -140.833941 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -504.860996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.860996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.791517 (E_RNA) where: Base-Base interactions energy: -382.976 where: short stacking energy: -129.302 Base-Backbone interact. energy: -0.037 local terms energy: -127.778591 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -34.455 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: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -463.232391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.232391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.858314 (E_RNA) where: Base-Base interactions energy: -327.523 where: short stacking energy: -114.720 Base-Backbone interact. energy: -0.334 local terms energy: -144.000582 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 8.626 (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: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -476.714477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.714477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.165856 (E_RNA) where: Base-Base interactions energy: -354.200 where: short stacking energy: -125.352 Base-Backbone interact. energy: 0.222 local terms energy: -126.187866 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -436.653452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.653452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.241075 (E_RNA) where: Base-Base interactions energy: -330.515 where: short stacking energy: -124.527 Base-Backbone interact. energy: 0.309 local terms energy: -113.034380 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -30.140 Dist. restrs. and SS energy: 6.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -401.177699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.177699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.153711 (E_RNA) where: Base-Base interactions energy: -294.392 where: short stacking energy: -113.684 Base-Backbone interact. energy: 2.834 local terms energy: -119.596058 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -27.443 Dist. restrs. and SS energy: 9.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -438.216987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.216987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.018997 (E_RNA) where: Base-Base interactions energy: -324.056 where: short stacking energy: -111.408 Base-Backbone interact. energy: -0.994 local terms energy: -118.969140 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -28.484 Dist. restrs. and SS energy: 5.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -388.642161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.642161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.399858 (E_RNA) where: Base-Base interactions energy: -298.136 where: short stacking energy: -108.142 Base-Backbone interact. energy: 0.416 local terms energy: -95.679522 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -27.234 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -534.583526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.583526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.239211 (E_RNA) where: Base-Base interactions energy: -388.562 where: short stacking energy: -138.526 Base-Backbone interact. energy: 0.014 local terms energy: -146.691251 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -36.076 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: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -523.656896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.656896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.098199 (E_RNA) where: Base-Base interactions energy: -381.840 where: short stacking energy: -140.065 Base-Backbone interact. energy: -0.468 local terms energy: -143.790090 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -515.704459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.704459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.910349 (E_RNA) where: Base-Base interactions energy: -373.748 where: short stacking energy: -137.315 Base-Backbone interact. energy: -0.968 local terms energy: -146.193677 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: 5.206 (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: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -500.747055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.747055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.104939 (E_RNA) where: Base-Base interactions energy: -369.044 where: short stacking energy: -136.847 Base-Backbone interact. energy: -0.051 local terms energy: -139.010103 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 7.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -470.103112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.103112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.965859 (E_RNA) where: Base-Base interactions energy: -345.388 where: short stacking energy: -115.054 Base-Backbone interact. energy: -0.587 local terms energy: -128.990888 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 4.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -447.302616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.302616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.705143 (E_RNA) where: Base-Base interactions energy: -346.985 where: short stacking energy: -116.332 Base-Backbone interact. energy: -0.500 local terms energy: -102.220491 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -2.512 tors. eta vs tors. theta energy: -26.486 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -464.888235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.888235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.671745 (E_RNA) where: Base-Base interactions energy: -357.734 where: short stacking energy: -130.414 Base-Backbone interact. energy: -1.651 local terms energy: -110.286653 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -432.341584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.341584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.122086 (E_RNA) where: Base-Base interactions energy: -318.669 where: short stacking energy: -112.245 Base-Backbone interact. energy: -0.381 local terms energy: -119.071875 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -30.846 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -453.171781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.171781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.553882 (E_RNA) where: Base-Base interactions energy: -349.738 where: short stacking energy: -119.946 Base-Backbone interact. energy: 0.036 local terms energy: -106.852253 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -33.227 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: 10, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -385.475588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.475588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.012604 (E_RNA) where: Base-Base interactions energy: -289.753 where: short stacking energy: -104.185 Base-Backbone interact. energy: 2.661 local terms energy: -105.920096 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 7.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -546.044700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.044700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.945248 (E_RNA) where: Base-Base interactions energy: -396.070 where: short stacking energy: -142.522 Base-Backbone interact. energy: -0.927 local terms energy: -149.948453 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -38.250 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: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -519.557734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.557734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.499358 (E_RNA) where: Base-Base interactions energy: -381.169 where: short stacking energy: -135.382 Base-Backbone interact. energy: 0.409 local terms energy: -140.739351 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -35.318 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: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -511.445129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.445129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.206860 (E_RNA) where: Base-Base interactions energy: -378.744 where: short stacking energy: -132.338 Base-Backbone interact. energy: -0.872 local terms energy: -137.590039 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -36.146 Dist. restrs. and SS energy: 5.762 (S_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: 50 Temperature: 1.050000 Total energy: -498.636289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.636289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.114339 (E_RNA) where: Base-Base interactions energy: -375.681 where: short stacking energy: -133.699 Base-Backbone interact. energy: -0.369 local terms energy: -126.064295 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -466.072564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.072564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.098700 (E_RNA) where: Base-Base interactions energy: -354.692 where: short stacking energy: -120.194 Base-Backbone interact. energy: -0.048 local terms energy: -115.359546 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -467.022288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.022288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.374796 (E_RNA) where: Base-Base interactions energy: -346.194 where: short stacking energy: -104.045 Base-Backbone interact. energy: 0.489 local terms energy: -126.669484 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -32.064 Dist. restrs. and SS energy: 5.353 (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: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -435.418377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.418377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.373003 (E_RNA) where: Base-Base interactions energy: -318.755 where: short stacking energy: -109.767 Base-Backbone interact. energy: 2.549 local terms energy: -127.166487 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -31.260 Dist. restrs. and SS energy: 7.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -461.739055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.739055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.349983 (E_RNA) where: Base-Base interactions energy: -337.032 where: short stacking energy: -120.765 Base-Backbone interact. energy: 2.228 local terms energy: -129.545814 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -29.275 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: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -456.933467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.933467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.066921 (E_RNA) where: Base-Base interactions energy: -334.556 where: short stacking energy: -120.265 Base-Backbone interact. energy: -1.232 local terms energy: -125.279462 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -31.816 Dist. restrs. and SS energy: 4.133 (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: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -408.889764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.889764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.249525 (E_RNA) where: Base-Base interactions energy: -315.741 where: short stacking energy: -106.105 Base-Backbone interact. energy: 4.254 local terms energy: -103.762490 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -25.472 Dist. restrs. and SS energy: 6.360 (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: 51 Temperature: 0.900000 Total energy: -546.098729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.098729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.504779 (E_RNA) where: Base-Base interactions energy: -402.267 where: short stacking energy: -147.152 Base-Backbone interact. energy: -0.414 local terms energy: -143.823832 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -37.702 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: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -522.947548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.947548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.472301 (E_RNA) where: Base-Base interactions energy: -378.631 where: short stacking energy: -132.359 Base-Backbone interact. energy: -1.447 local terms energy: -147.393446 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: 4.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -507.928928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.928928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.284642 (E_RNA) where: Base-Base interactions energy: -379.791 where: short stacking energy: -143.437 Base-Backbone interact. energy: 0.408 local terms energy: -129.901175 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -37.530 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: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -507.301508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.301508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.879015 (E_RNA) where: Base-Base interactions energy: -388.184 where: short stacking energy: -136.874 Base-Backbone interact. energy: 1.721 local terms energy: -126.416211 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -466.249246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.249246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.608193 (E_RNA) where: Base-Base interactions energy: -350.687 where: short stacking energy: -116.107 Base-Backbone interact. energy: 1.707 local terms energy: -120.627667 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -24.457 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -453.848764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.848764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.450892 (E_RNA) where: Base-Base interactions energy: -332.093 where: short stacking energy: -106.759 Base-Backbone interact. energy: -1.086 local terms energy: -126.272217 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 5.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -442.308262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.308262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.003596 (E_RNA) where: Base-Base interactions energy: -334.841 where: short stacking energy: -114.346 Base-Backbone interact. energy: 1.007 local terms energy: -114.168956 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -27.039 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -451.100237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.100237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.647204 (E_RNA) where: Base-Base interactions energy: -336.366 where: short stacking energy: -129.390 Base-Backbone interact. energy: 0.154 local terms energy: -121.435164 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -33.094 Dist. restrs. and SS energy: 6.547 (S_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: 51 Temperature: 1.300000 Total energy: -474.425331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.425331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.188782 (E_RNA) where: Base-Base interactions energy: -348.936 where: short stacking energy: -131.137 Base-Backbone interact. energy: 3.137 local terms energy: -131.389680 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -403.041149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.041149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.917227 (E_RNA) where: Base-Base interactions energy: -294.052 where: short stacking energy: -110.138 Base-Backbone interact. energy: 2.283 local terms energy: -115.148116 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -28.708 Dist. restrs. and SS energy: 3.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -542.316782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.316782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.896155 (E_RNA) where: Base-Base interactions energy: -394.596 where: short stacking energy: -143.457 Base-Backbone interact. energy: -0.005 local terms energy: -148.295727 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -37.738 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: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -521.866637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.866637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.748822 (E_RNA) where: Base-Base interactions energy: -380.642 where: short stacking energy: -138.004 Base-Backbone interact. energy: -3.105 local terms energy: -142.001667 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -40.415 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -510.878455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.878455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.106523 (E_RNA) where: Base-Base interactions energy: -373.243 where: short stacking energy: -138.673 Base-Backbone interact. energy: 0.215 local terms energy: -141.077903 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -504.185710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.185710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.624657 (E_RNA) where: Base-Base interactions energy: -364.368 where: short stacking energy: -130.616 Base-Backbone interact. energy: -0.612 local terms energy: -141.644797 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -474.317763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.317763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.925949 (E_RNA) where: Base-Base interactions energy: -349.137 where: short stacking energy: -119.261 Base-Backbone interact. energy: 0.228 local terms energy: -132.016613 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: 6.608 (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: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -453.526293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.526293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.496213 (E_RNA) where: Base-Base interactions energy: -339.638 where: short stacking energy: -121.911 Base-Backbone interact. energy: 2.891 local terms energy: -119.750070 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -25.565 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: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -456.619565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.619565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.495554 (E_RNA) where: Base-Base interactions energy: -337.834 where: short stacking energy: -118.196 Base-Backbone interact. energy: -0.189 local terms energy: -124.472943 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -34.537 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -430.363725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.363725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.432904 (E_RNA) where: Base-Base interactions energy: -326.778 where: short stacking energy: -117.211 Base-Backbone interact. energy: 2.689 local terms energy: -111.343793 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -27.514 Dist. restrs. and SS energy: 5.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -469.793711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.793711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.437339 (E_RNA) where: Base-Base interactions energy: -353.030 where: short stacking energy: -134.871 Base-Backbone interact. energy: 1.841 local terms energy: -122.248608 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -386.218839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.218839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.217474 (E_RNA) where: Base-Base interactions energy: -288.172 where: short stacking energy: -104.106 Base-Backbone interact. energy: -1.410 local terms energy: -106.635893 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -6.836 tors. eta vs tors. theta energy: -27.898 Dist. restrs. and SS energy: 9.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -553.468062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.468062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.173864 (E_RNA) where: Base-Base interactions energy: -404.626 where: short stacking energy: -141.725 Base-Backbone interact. energy: -0.441 local terms energy: -149.106481 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -38.783 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: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -514.974860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.974860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.352416 (E_RNA) where: Base-Base interactions energy: -391.023 where: short stacking energy: -139.983 Base-Backbone interact. energy: -0.135 local terms energy: -126.195162 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -494.770244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.770244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.343720 (E_RNA) where: Base-Base interactions energy: -357.562 where: short stacking energy: -131.404 Base-Backbone interact. energy: -1.253 local terms energy: -143.528383 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 7.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -480.654260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.654260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.598989 (E_RNA) where: Base-Base interactions energy: -365.433 where: short stacking energy: -124.241 Base-Backbone interact. energy: 1.621 local terms energy: -125.786746 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 8.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -503.107051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.107051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.509544 (E_RNA) where: Base-Base interactions energy: -360.529 where: short stacking energy: -133.605 Base-Backbone interact. energy: -0.267 local terms energy: -143.713877 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -35.725 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: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -471.686352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.686352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.260713 (E_RNA) where: Base-Base interactions energy: -350.669 where: short stacking energy: -124.421 Base-Backbone interact. energy: -1.208 local terms energy: -124.522907 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -32.097 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -435.188280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.188280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.216968 (E_RNA) where: Base-Base interactions energy: -323.500 where: short stacking energy: -120.920 Base-Backbone interact. energy: 2.375 local terms energy: -118.091605 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -26.685 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -475.954492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.954492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.683996 (E_RNA) where: Base-Base interactions energy: -349.527 where: short stacking energy: -134.442 Base-Backbone interact. energy: 1.150 local terms energy: -132.307630 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -413.987249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.987249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.438667 (E_RNA) where: Base-Base interactions energy: -303.579 where: short stacking energy: -113.358 Base-Backbone interact. energy: -0.496 local terms energy: -118.363232 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -29.629 Dist. restrs. and SS energy: 8.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -376.698494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.698494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.079170 (E_RNA) where: Base-Base interactions energy: -287.887 where: short stacking energy: -101.383 Base-Backbone interact. energy: 2.003 local terms energy: -104.195099 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -30.070 Dist. restrs. and SS energy: 13.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -558.431642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.431642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.860394 (E_RNA) where: Base-Base interactions energy: -410.383 where: short stacking energy: -147.008 Base-Backbone interact. energy: -0.911 local terms energy: -147.566415 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -519.383955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.383955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.675355 (E_RNA) where: Base-Base interactions energy: -368.575 where: short stacking energy: -134.730 Base-Backbone interact. energy: 1.081 local terms energy: -156.181507 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -517.187087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.187087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.465875 (E_RNA) where: Base-Base interactions energy: -379.133 where: short stacking energy: -134.412 Base-Backbone interact. energy: -0.983 local terms energy: -142.349434 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 5.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -477.700770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.700770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.365286 (E_RNA) where: Base-Base interactions energy: -356.777 where: short stacking energy: -125.620 Base-Backbone interact. energy: -0.229 local terms energy: -130.588144 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 6.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.229 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -513.397570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.397570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.470494 (E_RNA) where: Base-Base interactions energy: -383.939 where: short stacking energy: -138.465 Base-Backbone interact. energy: 2.975 local terms energy: -133.505883 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -38.200 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: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -473.852311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.852311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.701565 (E_RNA) where: Base-Base interactions energy: -357.273 where: short stacking energy: -135.155 Base-Backbone interact. energy: 0.099 local terms energy: -122.134188 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -480.373011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.373011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.692996 (E_RNA) where: Base-Base interactions energy: -348.899 where: short stacking energy: -121.158 Base-Backbone interact. energy: 1.005 local terms energy: -133.799423 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -36.072 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: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -415.853839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.853839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.520007 (E_RNA) where: Base-Base interactions energy: -306.980 where: short stacking energy: -111.747 Base-Backbone interact. energy: 0.284 local terms energy: -113.824152 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -389.837947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.837947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.667023 (E_RNA) where: Base-Base interactions energy: -290.808 where: short stacking energy: -107.015 Base-Backbone interact. energy: 0.098 local terms energy: -114.956546 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -28.293 Dist. restrs. and SS energy: 15.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -413.644812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.644812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.216304 (E_RNA) where: Base-Base interactions energy: -324.975 where: short stacking energy: -112.140 Base-Backbone interact. energy: 1.108 local terms energy: -95.349357 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -23.139 Dist. restrs. and SS energy: 5.571 (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: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -547.633157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.633157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.847696 (E_RNA) where: Base-Base interactions energy: -408.379 where: short stacking energy: -154.359 Base-Backbone interact. energy: 0.115 local terms energy: -140.583859 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -523.647568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.647568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.244247 (E_RNA) where: Base-Base interactions energy: -382.007 where: short stacking energy: -127.510 Base-Backbone interact. energy: -1.842 local terms energy: -145.395136 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 5.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -513.274174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.274174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.909440 (E_RNA) where: Base-Base interactions energy: -375.019 where: short stacking energy: -136.622 Base-Backbone interact. energy: -1.726 local terms energy: -139.165239 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -523.903146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.903146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.350525 (E_RNA) where: Base-Base interactions energy: -389.937 where: short stacking energy: -141.428 Base-Backbone interact. energy: -0.838 local terms energy: -134.576028 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -465.623094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.623094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.472142 (E_RNA) where: Base-Base interactions energy: -357.185 where: short stacking energy: -126.068 Base-Backbone interact. energy: 0.197 local terms energy: -118.795242 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.312 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -494.850545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.850545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.939725 (E_RNA) where: Base-Base interactions energy: -365.967 where: short stacking energy: -130.694 Base-Backbone interact. energy: -0.035 local terms energy: -131.937669 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -481.769491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.769491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.327547 (E_RNA) where: Base-Base interactions energy: -356.657 where: short stacking energy: -128.612 Base-Backbone interact. energy: -0.124 local terms energy: -127.546884 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -31.979 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: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -379.373696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.373696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.042521 (E_RNA) where: Base-Base interactions energy: -267.650 where: short stacking energy: -85.466 Base-Backbone interact. energy: 1.659 local terms energy: -127.052209 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -28.391 Dist. restrs. and SS energy: 13.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -395.258956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.258956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.676988 (E_RNA) where: Base-Base interactions energy: -296.806 where: short stacking energy: -108.699 Base-Backbone interact. energy: -0.799 local terms energy: -103.072379 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -26.436 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -390.916876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.916876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.892665 (E_RNA) where: Base-Base interactions energy: -296.461 where: short stacking energy: -108.734 Base-Backbone interact. energy: -0.541 local terms energy: -98.891006 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -24.872 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -542.800825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.800825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.481081 (E_RNA) where: Base-Base interactions energy: -387.950 where: short stacking energy: -149.527 Base-Backbone interact. energy: -0.590 local terms energy: -155.941759 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -514.164306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.164306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.805324 (E_RNA) where: Base-Base interactions energy: -373.755 where: short stacking energy: -143.057 Base-Backbone interact. energy: 2.718 local terms energy: -149.768491 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 6.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -522.837670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.837670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.647884 (E_RNA) where: Base-Base interactions energy: -379.980 where: short stacking energy: -136.269 Base-Backbone interact. energy: 1.056 local terms energy: -144.723941 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -527.718085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.718085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.628704 (E_RNA) where: Base-Base interactions energy: -378.534 where: short stacking energy: -132.969 Base-Backbone interact. energy: -0.284 local terms energy: -149.811089 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -510.534823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.534823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.747103 (E_RNA) where: Base-Base interactions energy: -373.150 where: short stacking energy: -130.299 Base-Backbone interact. energy: 1.462 local terms energy: -141.059114 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -472.548063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.548063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.731785 (E_RNA) where: Base-Base interactions energy: -354.493 where: short stacking energy: -132.342 Base-Backbone interact. energy: -0.435 local terms energy: -128.803208 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -36.261 Dist. restrs. and SS energy: 11.184 (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: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -508.572292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.572292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.770348 (E_RNA) where: Base-Base interactions energy: -376.572 where: short stacking energy: -135.908 Base-Backbone interact. energy: -0.193 local terms energy: -135.004970 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -33.531 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -382.650949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.650949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.429433 (E_RNA) where: Base-Base interactions energy: -277.357 where: short stacking energy: -107.776 Base-Backbone interact. energy: -1.258 local terms energy: -113.814329 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: 9.778 (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: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -429.137496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.137496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.779329 (E_RNA) where: Base-Base interactions energy: -321.854 where: short stacking energy: -114.313 Base-Backbone interact. energy: 2.318 local terms energy: -113.656033 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -29.250 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -393.412771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.412771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.561835 (E_RNA) where: Base-Base interactions energy: -304.882 where: short stacking energy: -100.869 Base-Backbone interact. energy: 0.497 local terms energy: -92.176508 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -21.090 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -545.465143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.465143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.471917 (E_RNA) where: Base-Base interactions energy: -400.347 where: short stacking energy: -147.783 Base-Backbone interact. energy: -1.868 local terms energy: -144.256994 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -37.558 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: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -547.399152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.399152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.018828 (E_RNA) where: Base-Base interactions energy: -389.853 where: short stacking energy: -153.226 Base-Backbone interact. energy: -0.247 local terms energy: -158.919338 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -42.927 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: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -490.506304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.506304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.679965 (E_RNA) where: Base-Base interactions energy: -354.336 where: short stacking energy: -124.988 Base-Backbone interact. energy: 0.210 local terms energy: -139.553867 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -511.231360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.231360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.946190 (E_RNA) where: Base-Base interactions energy: -376.141 where: short stacking energy: -135.711 Base-Backbone interact. energy: -0.026 local terms energy: -136.778904 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -512.732952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.732952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.515964 (E_RNA) where: Base-Base interactions energy: -369.495 where: short stacking energy: -135.263 Base-Backbone interact. energy: 1.962 local terms energy: -146.982527 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -483.853254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.853254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.404929 (E_RNA) where: Base-Base interactions energy: -347.943 where: short stacking energy: -134.396 Base-Backbone interact. energy: -0.189 local terms energy: -138.272956 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 2.552 (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: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -435.229548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.229548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.116101 (E_RNA) where: Base-Base interactions energy: -339.422 where: short stacking energy: -116.252 Base-Backbone interact. energy: -0.329 local terms energy: -108.364982 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 12.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -419.227824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.227824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.306396 (E_RNA) where: Base-Base interactions energy: -310.016 where: short stacking energy: -103.650 Base-Backbone interact. energy: 1.430 local terms energy: -115.982808 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -28.671 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -381.420101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.420101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.325903 (E_RNA) where: Base-Base interactions energy: -310.698 where: short stacking energy: -97.271 Base-Backbone interact. energy: 7.005 local terms energy: -93.632981 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -29.020 Dist. restrs. and SS energy: 15.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -391.679250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.679250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.327176 (E_RNA) where: Base-Base interactions energy: -291.514 where: short stacking energy: -114.258 Base-Backbone interact. energy: -0.141 local terms energy: -107.672437 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -31.062 Dist. restrs. and SS energy: 7.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -541.260406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.260406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.378809 (E_RNA) where: Base-Base interactions energy: -399.994 where: short stacking energy: -150.156 Base-Backbone interact. energy: -0.463 local terms energy: -141.922102 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -41.721 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: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -544.669431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.669431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.948185 (E_RNA) where: Base-Base interactions energy: -394.681 where: short stacking energy: -146.756 Base-Backbone interact. energy: -0.725 local terms energy: -149.542061 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -40.810 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: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -527.054022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.054022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.545932 (E_RNA) where: Base-Base interactions energy: -387.258 where: short stacking energy: -132.242 Base-Backbone interact. energy: 0.233 local terms energy: -141.520856 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -491.555824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.555824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.861279 (E_RNA) where: Base-Base interactions energy: -362.142 where: short stacking energy: -132.371 Base-Backbone interact. energy: -0.556 local terms energy: -133.214255 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -511.056525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.056525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.055016 (E_RNA) where: Base-Base interactions energy: -371.042 where: short stacking energy: -133.460 Base-Backbone interact. energy: -0.449 local terms energy: -142.563726 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -489.851476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.851476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.937238 (E_RNA) where: Base-Base interactions energy: -360.252 where: short stacking energy: -124.351 Base-Backbone interact. energy: 2.404 local terms energy: -134.088920 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -434.391747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.391747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.848064 (E_RNA) where: Base-Base interactions energy: -313.059 where: short stacking energy: -107.404 Base-Backbone interact. energy: -0.184 local terms energy: -127.919629 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -32.421 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -405.183049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.183049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.092617 (E_RNA) where: Base-Base interactions energy: -293.555 where: short stacking energy: -107.725 Base-Backbone interact. energy: 1.402 local terms energy: -122.579119 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -31.859 Dist. restrs. and SS energy: 8.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -425.192830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.192830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.274274 (E_RNA) where: Base-Base interactions energy: -319.632 where: short stacking energy: -118.602 Base-Backbone interact. energy: 0.044 local terms energy: -113.687023 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -29.066 Dist. restrs. and SS energy: 8.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -349.652252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.652252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.268443 (E_RNA) where: Base-Base interactions energy: -247.007 where: short stacking energy: -82.009 Base-Backbone interact. energy: 1.715 local terms energy: -123.186866 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -23.481 Dist. restrs. and SS energy: 17.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -545.400034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.400034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.550895 (E_RNA) where: Base-Base interactions energy: -398.183 where: short stacking energy: -144.213 Base-Backbone interact. energy: 0.930 local terms energy: -149.297939 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -545.685920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.685920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.616496 (E_RNA) where: Base-Base interactions energy: -407.289 where: short stacking energy: -153.094 Base-Backbone interact. energy: -1.091 local terms energy: -138.235816 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -38.747 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: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -530.728659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.728659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.072885 (E_RNA) where: Base-Base interactions energy: -380.837 where: short stacking energy: -145.987 Base-Backbone interact. energy: -0.866 local terms energy: -151.370137 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -515.600561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.600561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.431858 (E_RNA) where: Base-Base interactions energy: -377.104 where: short stacking energy: -145.143 Base-Backbone interact. energy: -0.202 local terms energy: -140.125915 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -37.145 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: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -483.666770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.666770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.484188 (E_RNA) where: Base-Base interactions energy: -350.785 where: short stacking energy: -121.434 Base-Backbone interact. energy: 0.246 local terms energy: -140.945759 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 7.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -475.984975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.984975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.081147 (E_RNA) where: Base-Base interactions energy: -335.713 where: short stacking energy: -129.375 Base-Backbone interact. energy: 1.425 local terms energy: -145.792792 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 4.096 (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: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -439.628985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.628985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.157175 (E_RNA) where: Base-Base interactions energy: -333.570 where: short stacking energy: -118.580 Base-Backbone interact. energy: -0.374 local terms energy: -116.213902 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 10.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -433.452341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.452341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.416364 (E_RNA) where: Base-Base interactions energy: -321.535 where: short stacking energy: -117.570 Base-Backbone interact. energy: -0.796 local terms energy: -121.085819 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: 9.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -392.100657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.100657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.378339 (E_RNA) where: Base-Base interactions energy: -305.168 where: short stacking energy: -105.402 Base-Backbone interact. energy: 4.922 local terms energy: -104.302544 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -24.119 Dist. restrs. and SS energy: 11.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -328.142218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.142218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.992293 (E_RNA) where: Base-Base interactions energy: -237.398 where: short stacking energy: -96.501 Base-Backbone interact. energy: -0.649 local terms energy: -109.783342 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -29.761 Dist. restrs. and SS energy: 17.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.838 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -558.636523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.636523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.829793 (E_RNA) where: Base-Base interactions energy: -401.349 where: short stacking energy: -142.496 Base-Backbone interact. energy: -0.878 local terms energy: -156.603074 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -538.399194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.399194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.496842 (E_RNA) where: Base-Base interactions energy: -390.506 where: short stacking energy: -144.171 Base-Backbone interact. energy: 1.285 local terms energy: -150.275865 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -542.069335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.069335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.793141 (E_RNA) where: Base-Base interactions energy: -400.716 where: short stacking energy: -151.862 Base-Backbone interact. energy: 1.503 local terms energy: -144.580207 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -516.033371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.033371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.844235 (E_RNA) where: Base-Base interactions energy: -380.883 where: short stacking energy: -134.726 Base-Backbone interact. energy: -0.653 local terms energy: -136.308251 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -491.398868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.398868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.456321 (E_RNA) where: Base-Base interactions energy: -368.836 where: short stacking energy: -132.352 Base-Backbone interact. energy: -0.298 local terms energy: -127.984059 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -465.977234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.977234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.552389 (E_RNA) where: Base-Base interactions energy: -332.121 where: short stacking energy: -114.369 Base-Backbone interact. energy: -0.558 local terms energy: -137.872663 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 4.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -438.227053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.227053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.680707 (E_RNA) where: Base-Base interactions energy: -324.020 where: short stacking energy: -126.154 Base-Backbone interact. energy: -0.375 local terms energy: -123.286116 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -31.962 Dist. restrs. and SS energy: 9.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -446.502146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.502146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.622188 (E_RNA) where: Base-Base interactions energy: -337.580 where: short stacking energy: -119.530 Base-Backbone interact. energy: -0.044 local terms energy: -121.997813 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 13.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -402.306329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.306329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.040073 (E_RNA) where: Base-Base interactions energy: -294.961 where: short stacking energy: -111.997 Base-Backbone interact. energy: 0.520 local terms energy: -124.599048 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -25.666 Dist. restrs. and SS energy: 16.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -339.153851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.153851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.774169 (E_RNA) where: Base-Base interactions energy: -256.004 where: short stacking energy: -92.259 Base-Backbone interact. energy: -0.591 local terms energy: -102.179082 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -24.686 Dist. restrs. and SS energy: 19.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -553.055083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.055083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.486821 (E_RNA) where: Base-Base interactions energy: -410.654 where: short stacking energy: -152.699 Base-Backbone interact. energy: -0.568 local terms energy: -142.264813 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -542.195052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.195052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.584068 (E_RNA) where: Base-Base interactions energy: -399.042 where: short stacking energy: -151.618 Base-Backbone interact. energy: 0.672 local terms energy: -145.213957 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -541.782496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.782496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.683103 (E_RNA) where: Base-Base interactions energy: -398.241 where: short stacking energy: -144.566 Base-Backbone interact. energy: -1.250 local terms energy: -143.192776 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -39.303 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: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -519.922026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.922026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.072137 (E_RNA) where: Base-Base interactions energy: -396.831 where: short stacking energy: -142.489 Base-Backbone interact. energy: -0.370 local terms energy: -123.870680 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -35.508 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: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -495.077457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.077457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.414817 (E_RNA) where: Base-Base interactions energy: -363.201 where: short stacking energy: -127.232 Base-Backbone interact. energy: 1.573 local terms energy: -135.785931 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -465.429509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.429509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.710304 (E_RNA) where: Base-Base interactions energy: -336.024 where: short stacking energy: -122.960 Base-Backbone interact. energy: -1.204 local terms energy: -136.481542 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -34.650 Dist. restrs. and SS energy: 8.281 (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: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -440.357975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.357975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.937528 (E_RNA) where: Base-Base interactions energy: -327.823 where: short stacking energy: -111.588 Base-Backbone interact. energy: -0.688 local terms energy: -117.426763 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -27.922 Dist. restrs. and SS energy: 5.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -402.682727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.682727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.754612 (E_RNA) where: Base-Base interactions energy: -292.292 where: short stacking energy: -103.229 Base-Backbone interact. energy: 1.832 local terms energy: -119.294514 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -24.931 Dist. restrs. and SS energy: 7.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -408.292549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.292549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.053918 (E_RNA) where: Base-Base interactions energy: -311.451 where: short stacking energy: -107.691 Base-Backbone interact. energy: -0.102 local terms energy: -108.501091 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 11.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -339.151571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.151571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.078770 (E_RNA) where: Base-Base interactions energy: -257.884 where: short stacking energy: -92.401 Base-Backbone interact. energy: -1.048 local terms energy: -92.146870 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -16.072 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: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -554.340704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.340704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.831206 (E_RNA) where: Base-Base interactions energy: -398.743 where: short stacking energy: -151.914 Base-Backbone interact. energy: 0.030 local terms energy: -157.118575 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -40.850 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: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -545.415644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.415644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.182714 (E_RNA) where: Base-Base interactions energy: -408.607 where: short stacking energy: -154.850 Base-Backbone interact. energy: 0.601 local terms energy: -138.176886 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -40.454 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: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -519.881714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.881714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.582122 (E_RNA) where: Base-Base interactions energy: -381.269 where: short stacking energy: -142.694 Base-Backbone interact. energy: -0.168 local terms energy: -140.144965 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -534.856246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.856246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.306609 (E_RNA) where: Base-Base interactions energy: -385.204 where: short stacking energy: -141.674 Base-Backbone interact. energy: -0.821 local terms energy: -151.282342 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -507.092746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.092746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.367698 (E_RNA) where: Base-Base interactions energy: -370.439 where: short stacking energy: -137.614 Base-Backbone interact. energy: -0.069 local terms energy: -139.860186 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -466.164604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.164604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.631443 (E_RNA) where: Base-Base interactions energy: -351.064 where: short stacking energy: -130.548 Base-Backbone interact. energy: -1.422 local terms energy: -121.144978 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 7.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -451.389413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.389413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.857343 (E_RNA) where: Base-Base interactions energy: -342.407 where: short stacking energy: -123.360 Base-Backbone interact. energy: -1.413 local terms energy: -116.037677 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -31.330 Dist. restrs. and SS energy: 8.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -417.434744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.434744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.768620 (E_RNA) where: Base-Base interactions energy: -316.894 where: short stacking energy: -113.129 Base-Backbone interact. energy: 2.006 local terms energy: -112.881325 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -27.849 Dist. restrs. and SS energy: 10.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -402.042216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.042216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.507683 (E_RNA) where: Base-Base interactions energy: -310.542 where: short stacking energy: -112.385 Base-Backbone interact. energy: 4.865 local terms energy: -106.830313 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -29.292 Dist. restrs. and SS energy: 10.465 (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: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -361.125141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.125141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.595477 (E_RNA) where: Base-Base interactions energy: -265.589 where: short stacking energy: -86.551 Base-Backbone interact. energy: 1.987 local terms energy: -107.993420 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -27.579 Dist. restrs. and SS energy: 10.470 (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: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -547.145908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.145908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.488548 (E_RNA) where: Base-Base interactions energy: -404.425 where: short stacking energy: -159.574 Base-Backbone interact. energy: 1.125 local terms energy: -145.188132 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -534.281760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.281760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.491447 (E_RNA) where: Base-Base interactions energy: -382.894 where: short stacking energy: -138.422 Base-Backbone interact. energy: 0.498 local terms energy: -157.095384 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -526.478422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.478422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.087034 (E_RNA) where: Base-Base interactions energy: -386.206 where: short stacking energy: -142.198 Base-Backbone interact. energy: 0.120 local terms energy: -141.001115 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -37.559 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: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -527.228688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.228688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.993212 (E_RNA) where: Base-Base interactions energy: -383.479 where: short stacking energy: -142.806 Base-Backbone interact. energy: 0.056 local terms energy: -145.569769 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -506.053282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.053282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.957683 (E_RNA) where: Base-Base interactions energy: -379.064 where: short stacking energy: -128.677 Base-Backbone interact. energy: 6.407 local terms energy: -137.300663 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -470.892855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.892855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.025857 (E_RNA) where: Base-Base interactions energy: -340.912 where: short stacking energy: -128.425 Base-Backbone interact. energy: -0.537 local terms energy: -138.576684 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 9.133 (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: 63 Temperature: 1.200000 Total energy: -457.745481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.745481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.057109 (E_RNA) where: Base-Base interactions energy: -329.132 where: short stacking energy: -115.009 Base-Backbone interact. energy: -0.944 local terms energy: -134.981863 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -32.903 Dist. restrs. and SS energy: 7.312 (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: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -396.785085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.785085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.723393 (E_RNA) where: Base-Base interactions energy: -295.271 where: short stacking energy: -112.595 Base-Backbone interact. energy: 0.245 local terms energy: -111.991994 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -27.622 Dist. restrs. and SS energy: 9.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -411.572248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.572248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.038606 (E_RNA) where: Base-Base interactions energy: -313.162 where: short stacking energy: -106.672 Base-Backbone interact. energy: 0.991 local terms energy: -112.867402 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: 13.466 (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: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -423.984002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.984002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.237160 (E_RNA) where: Base-Base interactions energy: -320.882 where: short stacking energy: -113.326 Base-Backbone interact. energy: -0.129 local terms energy: -112.226278 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 9.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -547.390177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.390177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.196705 (E_RNA) where: Base-Base interactions energy: -403.918 where: short stacking energy: -152.516 Base-Backbone interact. energy: -0.721 local terms energy: -143.557430 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -539.511628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.511628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.185625 (E_RNA) where: Base-Base interactions energy: -387.535 where: short stacking energy: -152.198 Base-Backbone interact. energy: -0.036 local terms energy: -153.614613 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -531.296218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.296218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.950374 (E_RNA) where: Base-Base interactions energy: -390.445 where: short stacking energy: -151.056 Base-Backbone interact. energy: 2.523 local terms energy: -146.028225 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -525.551197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.551197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.833640 (E_RNA) where: Base-Base interactions energy: -383.619 where: short stacking energy: -141.762 Base-Backbone interact. energy: 1.002 local terms energy: -144.216900 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -511.171634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.171634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.851344 (E_RNA) where: Base-Base interactions energy: -374.490 where: short stacking energy: -138.201 Base-Backbone interact. energy: -0.109 local terms energy: -141.252654 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -34.758 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: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -465.304961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.304961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.365444 (E_RNA) where: Base-Base interactions energy: -343.876 where: short stacking energy: -121.883 Base-Backbone interact. energy: -1.128 local terms energy: -133.361197 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -33.134 Dist. restrs. and SS energy: 13.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -433.047182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.047182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.016306 (E_RNA) where: Base-Base interactions energy: -324.653 where: short stacking energy: -108.577 Base-Backbone interact. energy: -0.882 local terms energy: -121.481490 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -28.505 Dist. restrs. and SS energy: 13.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -397.326111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.326111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.380861 (E_RNA) where: Base-Base interactions energy: -292.100 where: short stacking energy: -108.069 Base-Backbone interact. energy: -1.399 local terms energy: -122.406031 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -29.484 Dist. restrs. and SS energy: 18.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -482.927593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.927593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.649420 (E_RNA) where: Base-Base interactions energy: -357.904 where: short stacking energy: -129.527 Base-Backbone interact. energy: -1.436 local terms energy: -128.309417 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -361.019920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.019920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.567623 (E_RNA) where: Base-Base interactions energy: -262.793 where: short stacking energy: -100.080 Base-Backbone interact. energy: -1.682 local terms energy: -106.092289 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -22.365 Dist. restrs. and SS energy: 9.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -552.195461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.195461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.143681 (E_RNA) where: Base-Base interactions energy: -411.106 where: short stacking energy: -153.683 Base-Backbone interact. energy: -0.540 local terms energy: -141.497334 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -39.924 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: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -535.390471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.390471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.995037 (E_RNA) where: Base-Base interactions energy: -393.356 where: short stacking energy: -144.174 Base-Backbone interact. energy: 1.550 local terms energy: -145.188859 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -537.127601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.127601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.630134 (E_RNA) where: Base-Base interactions energy: -401.591 where: short stacking energy: -147.517 Base-Backbone interact. energy: -1.219 local terms energy: -135.678687 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -530.619619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.619619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.916083 (E_RNA) where: Base-Base interactions energy: -390.182 where: short stacking energy: -144.191 Base-Backbone interact. energy: 0.084 local terms energy: -141.817377 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -508.668842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.668842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.503181 (E_RNA) where: Base-Base interactions energy: -381.404 where: short stacking energy: -142.025 Base-Backbone interact. energy: -0.177 local terms energy: -133.922788 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -33.769 Dist. restrs. and SS energy: 6.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -441.357507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.357507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.643705 (E_RNA) where: Base-Base interactions energy: -334.511 where: short stacking energy: -113.628 Base-Backbone interact. energy: 2.510 local terms energy: -114.642972 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -28.149 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -443.871762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.871762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.355224 (E_RNA) where: Base-Base interactions energy: -330.832 where: short stacking energy: -127.738 Base-Backbone interact. energy: -0.593 local terms energy: -124.930470 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 12.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -498.186431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.186431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.232814 (E_RNA) where: Base-Base interactions energy: -370.195 where: short stacking energy: -133.137 Base-Backbone interact. energy: -0.454 local terms energy: -128.583407 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -38.820 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: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -427.092313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.092313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.522993 (E_RNA) where: Base-Base interactions energy: -321.470 where: short stacking energy: -111.861 Base-Backbone interact. energy: -0.509 local terms energy: -119.544295 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -30.605 Dist. restrs. and SS energy: 14.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -376.351770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.351770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.772269 (E_RNA) where: Base-Base interactions energy: -283.416 where: short stacking energy: -95.509 Base-Backbone interact. energy: 1.494 local terms energy: -106.874040 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -26.249 Dist. restrs. and SS energy: 12.420 (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: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -547.933081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.933081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.558203 (E_RNA) where: Base-Base interactions energy: -401.032 where: short stacking energy: -149.448 Base-Backbone interact. energy: 1.225 local terms energy: -149.751850 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -40.621 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: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -552.707109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.707109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.575697 (E_RNA) where: Base-Base interactions energy: -408.517 where: short stacking energy: -152.178 Base-Backbone interact. energy: 0.047 local terms energy: -145.105817 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -550.229128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.229128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.896932 (E_RNA) where: Base-Base interactions energy: -407.045 where: short stacking energy: -145.002 Base-Backbone interact. energy: 6.323 local terms energy: -150.175501 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -38.246 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: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -521.877679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.877679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.351098 (E_RNA) where: Base-Base interactions energy: -384.582 where: short stacking energy: -137.311 Base-Backbone interact. energy: -0.506 local terms energy: -138.263916 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -517.315661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.315661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.758033 (E_RNA) where: Base-Base interactions energy: -377.548 where: short stacking energy: -137.297 Base-Backbone interact. energy: 0.582 local terms energy: -145.792311 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -441.256251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.256251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.654471 (E_RNA) where: Base-Base interactions energy: -325.575 where: short stacking energy: -114.051 Base-Backbone interact. energy: -0.426 local terms energy: -120.653727 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -498.310340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.310340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.140570 (E_RNA) where: Base-Base interactions energy: -374.658 where: short stacking energy: -137.023 Base-Backbone interact. energy: -0.079 local terms energy: -129.403305 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 5.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -434.184870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.184870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.552639 (E_RNA) where: Base-Base interactions energy: -330.391 where: short stacking energy: -120.935 Base-Backbone interact. energy: -0.760 local terms energy: -110.402020 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -34.148 Dist. restrs. and SS energy: 7.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -464.381245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.381245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.957303 (E_RNA) where: Base-Base interactions energy: -349.916 where: short stacking energy: -127.912 Base-Backbone interact. energy: -1.449 local terms energy: -120.026365 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 6.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -364.114739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.114739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.036270 (E_RNA) where: Base-Base interactions energy: -269.931 where: short stacking energy: -104.712 Base-Backbone interact. energy: 0.845 local terms energy: -105.950189 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -24.008 Dist. restrs. and SS energy: 10.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -550.333055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.333055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.198206 (E_RNA) where: Base-Base interactions energy: -396.511 where: short stacking energy: -147.819 Base-Backbone interact. energy: 0.355 local terms energy: -156.042199 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -555.630308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.630308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.087643 (E_RNA) where: Base-Base interactions energy: -399.607 where: short stacking energy: -144.509 Base-Backbone interact. energy: -0.396 local terms energy: -156.085127 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -38.450 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: 67 Temperature: 1.000000 Total energy: -537.540079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.540079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.552619 (E_RNA) where: Base-Base interactions energy: -393.516 where: short stacking energy: -142.722 Base-Backbone interact. energy: -0.064 local terms energy: -145.972833 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -523.628471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.628471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.426254 (E_RNA) where: Base-Base interactions energy: -391.558 where: short stacking energy: -144.162 Base-Backbone interact. energy: -0.251 local terms energy: -133.616748 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -37.310 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: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -498.881322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.881322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.908962 (E_RNA) where: Base-Base interactions energy: -374.130 where: short stacking energy: -136.708 Base-Backbone interact. energy: -0.223 local terms energy: -131.556368 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 7.028 (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: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -500.340174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.340174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.362526 (E_RNA) where: Base-Base interactions energy: -365.113 where: short stacking energy: -135.881 Base-Backbone interact. energy: -0.986 local terms energy: -139.263334 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -425.513701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.513701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.366515 (E_RNA) where: Base-Base interactions energy: -322.404 where: short stacking energy: -112.962 Base-Backbone interact. energy: -0.272 local terms energy: -114.690303 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -28.260 Dist. restrs. and SS energy: 11.853 (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: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -469.511946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.511946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.401601 (E_RNA) where: Base-Base interactions energy: -347.196 where: short stacking energy: -123.301 Base-Backbone interact. energy: -1.025 local terms energy: -126.180835 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -34.286 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -412.283700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.283700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.650258 (E_RNA) where: Base-Base interactions energy: -311.198 where: short stacking energy: -113.051 Base-Backbone interact. energy: 1.328 local terms energy: -119.780238 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -31.184 Dist. restrs. and SS energy: 17.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -345.122165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.122165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.371126 (E_RNA) where: Base-Base interactions energy: -263.151 where: short stacking energy: -93.542 Base-Backbone interact. energy: -0.846 local terms energy: -96.374516 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -23.633 Dist. restrs. and SS energy: 15.249 (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: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -559.829379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.829379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.935370 (E_RNA) where: Base-Base interactions energy: -412.612 where: short stacking energy: -154.636 Base-Backbone interact. energy: -1.717 local terms energy: -146.606191 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -41.303 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -541.561903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.561903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.521694 (E_RNA) where: Base-Base interactions energy: -389.700 where: short stacking energy: -148.103 Base-Backbone interact. energy: -0.016 local terms energy: -152.805339 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -39.217 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: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -547.034084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.034084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.285042 (E_RNA) where: Base-Base interactions energy: -407.500 where: short stacking energy: -155.734 Base-Backbone interact. energy: -0.274 local terms energy: -139.511281 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -39.843 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: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -542.176392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.176392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.769556 (E_RNA) where: Base-Base interactions energy: -400.656 where: short stacking energy: -145.730 Base-Backbone interact. energy: -0.586 local terms energy: -141.528307 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -520.975489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.975489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.328579 (E_RNA) where: Base-Base interactions energy: -387.102 where: short stacking energy: -139.781 Base-Backbone interact. energy: -0.196 local terms energy: -138.030996 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -488.122110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.122110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.615588 (E_RNA) where: Base-Base interactions energy: -361.493 where: short stacking energy: -129.068 Base-Backbone interact. energy: 0.267 local terms energy: -130.389729 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 3.493 (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: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -477.675296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.675296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.038973 (E_RNA) where: Base-Base interactions energy: -367.148 where: short stacking energy: -131.464 Base-Backbone interact. energy: -1.097 local terms energy: -110.794384 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -36.286 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: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -428.802994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.802994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.321027 (E_RNA) where: Base-Base interactions energy: -316.679 where: short stacking energy: -111.832 Base-Backbone interact. energy: 3.398 local terms energy: -126.039363 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 10.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -416.879428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.879428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.714000 (E_RNA) where: Base-Base interactions energy: -323.702 where: short stacking energy: -117.993 Base-Backbone interact. energy: 1.377 local terms energy: -106.389241 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 11.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -349.318446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.318446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.866077 (E_RNA) where: Base-Base interactions energy: -258.510 where: short stacking energy: -80.575 Base-Backbone interact. energy: -0.232 local terms energy: -100.508986 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -19.954 Dist. restrs. and SS energy: 8.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -557.909128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.909128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.214684 (E_RNA) where: Base-Base interactions energy: -399.366 where: short stacking energy: -151.905 Base-Backbone interact. energy: -2.025 local terms energy: -158.823683 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -547.194326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.194326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.041876 (E_RNA) where: Base-Base interactions energy: -400.971 where: short stacking energy: -152.226 Base-Backbone interact. energy: -0.359 local terms energy: -146.711482 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -541.806147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.806147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.107188 (E_RNA) where: Base-Base interactions energy: -393.514 where: short stacking energy: -140.324 Base-Backbone interact. energy: -0.098 local terms energy: -148.495401 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -44.113 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: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -538.870797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.870797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.310530 (E_RNA) where: Base-Base interactions energy: -389.790 where: short stacking energy: -138.791 Base-Backbone interact. energy: -0.849 local terms energy: -149.671019 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -505.894978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.894978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.894461 (E_RNA) where: Base-Base interactions energy: -370.551 where: short stacking energy: -135.599 Base-Backbone interact. energy: -0.648 local terms energy: -138.696006 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -504.312752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.312752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.990899 (E_RNA) where: Base-Base interactions energy: -364.650 where: short stacking energy: -129.042 Base-Backbone interact. energy: -0.810 local terms energy: -139.531259 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -38.156 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: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -485.814937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.814937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.514042 (E_RNA) where: Base-Base interactions energy: -356.928 where: short stacking energy: -132.055 Base-Backbone interact. energy: -0.540 local terms energy: -132.046020 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -429.352618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.352618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.240302 (E_RNA) where: Base-Base interactions energy: -311.017 where: short stacking energy: -111.374 Base-Backbone interact. energy: 3.681 local terms energy: -132.905125 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: 10.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -411.928253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.928253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.077380 (E_RNA) where: Base-Base interactions energy: -302.797 where: short stacking energy: -117.035 Base-Backbone interact. energy: -0.588 local terms energy: -119.692744 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: 11.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -369.537526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.537526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.450371 (E_RNA) where: Base-Base interactions energy: -268.648 where: short stacking energy: -92.730 Base-Backbone interact. energy: 1.175 local terms energy: -110.977995 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -18.198 Dist. restrs. and SS energy: 8.913 (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: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -563.763170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.763170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.181012 (E_RNA) where: Base-Base interactions energy: -413.902 where: short stacking energy: -151.283 Base-Backbone interact. energy: -1.081 local terms energy: -149.564090 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -546.055225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.055225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.991619 (E_RNA) where: Base-Base interactions energy: -396.414 where: short stacking energy: -148.810 Base-Backbone interact. energy: -1.585 local terms energy: -150.993014 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -541.432223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.432223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.093220 (E_RNA) where: Base-Base interactions energy: -406.554 where: short stacking energy: -143.269 Base-Backbone interact. energy: 0.785 local terms energy: -136.324105 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -37.309 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: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -532.512455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.512455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.089735 (E_RNA) where: Base-Base interactions energy: -386.769 where: short stacking energy: -143.850 Base-Backbone interact. energy: -0.206 local terms energy: -146.114980 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -40.460 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: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -522.066918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.066918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.754060 (E_RNA) where: Base-Base interactions energy: -395.209 where: short stacking energy: -144.215 Base-Backbone interact. energy: 1.193 local terms energy: -130.515945 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -522.146869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.146869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.265189 (E_RNA) where: Base-Base interactions energy: -387.497 where: short stacking energy: -143.705 Base-Backbone interact. energy: 0.428 local terms energy: -136.196465 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -40.794 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: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -482.657266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.657266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.657113 (E_RNA) where: Base-Base interactions energy: -366.872 where: short stacking energy: -130.000 Base-Backbone interact. energy: -0.805 local terms energy: -116.979373 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -414.407719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.407719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.337950 (E_RNA) where: Base-Base interactions energy: -317.853 where: short stacking energy: -117.162 Base-Backbone interact. energy: -0.674 local terms energy: -103.810945 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -28.298 Dist. restrs. and SS energy: 7.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -420.159217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.159217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.690526 (E_RNA) where: Base-Base interactions energy: -304.492 where: short stacking energy: -117.885 Base-Backbone interact. energy: -1.070 local terms energy: -122.127839 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -30.727 Dist. restrs. and SS energy: 7.531 (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: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -355.275246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.275246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.228938 (E_RNA) where: Base-Base interactions energy: -270.510 where: short stacking energy: -93.295 Base-Backbone interact. energy: 5.007 local terms energy: -98.726357 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 8.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -561.310447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.310447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.945359 (E_RNA) where: Base-Base interactions energy: -409.972 where: short stacking energy: -148.720 Base-Backbone interact. energy: 0.623 local terms energy: -153.598497 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -546.904540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.904540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.725817 (E_RNA) where: Base-Base interactions energy: -397.956 where: short stacking energy: -143.542 Base-Backbone interact. energy: 1.016 local terms energy: -152.786354 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -534.018439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.018439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.839523 (E_RNA) where: Base-Base interactions energy: -386.922 where: short stacking energy: -140.652 Base-Backbone interact. energy: -1.388 local terms energy: -146.529721 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -39.517 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: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -526.560490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.560490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.304667 (E_RNA) where: Base-Base interactions energy: -384.348 where: short stacking energy: -137.619 Base-Backbone interact. energy: -1.096 local terms energy: -141.860631 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -39.732 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: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -523.007828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.007828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.297543 (E_RNA) where: Base-Base interactions energy: -387.841 where: short stacking energy: -144.386 Base-Backbone interact. energy: 0.487 local terms energy: -136.943794 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -520.353547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.353547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.544328 (E_RNA) where: Base-Base interactions energy: -383.850 where: short stacking energy: -138.596 Base-Backbone interact. energy: -0.983 local terms energy: -136.711696 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -480.958353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.958353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.466000 (E_RNA) where: Base-Base interactions energy: -359.605 where: short stacking energy: -129.759 Base-Backbone interact. energy: -0.855 local terms energy: -129.006489 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 8.508 (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: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -429.152438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.152438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.404969 (E_RNA) where: Base-Base interactions energy: -321.271 where: short stacking energy: -112.873 Base-Backbone interact. energy: -0.265 local terms energy: -115.868671 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 8.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -431.673572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.673572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.195127 (E_RNA) where: Base-Base interactions energy: -331.150 where: short stacking energy: -112.803 Base-Backbone interact. energy: 5.022 local terms energy: -115.066890 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -32.256 Dist. restrs. and SS energy: 9.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -341.768897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.768897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.436063 (E_RNA) where: Base-Base interactions energy: -254.334 where: short stacking energy: -94.350 Base-Backbone interact. energy: 0.214 local terms energy: -97.316430 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -21.991 Dist. restrs. and SS energy: 9.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -562.412373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.412373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.317068 (E_RNA) where: Base-Base interactions energy: -402.005 where: short stacking energy: -150.686 Base-Backbone interact. energy: -1.304 local terms energy: -160.008189 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -538.844410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.844410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.171965 (E_RNA) where: Base-Base interactions energy: -394.459 where: short stacking energy: -143.561 Base-Backbone interact. energy: -0.108 local terms energy: -146.605002 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 2.328 (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: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -541.695020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.695020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.103066 (E_RNA) where: Base-Base interactions energy: -395.226 where: short stacking energy: -145.542 Base-Backbone interact. energy: -0.122 local terms energy: -146.754300 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -39.076 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: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -521.683596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.683596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.195949 (E_RNA) where: Base-Base interactions energy: -378.799 where: short stacking energy: -134.436 Base-Backbone interact. energy: -1.243 local terms energy: -144.154759 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -40.561 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: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -526.055483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.055483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.718061 (E_RNA) where: Base-Base interactions energy: -391.006 where: short stacking energy: -141.095 Base-Backbone interact. energy: -1.409 local terms energy: -135.302846 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -519.637173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.637173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.835233 (E_RNA) where: Base-Base interactions energy: -386.657 where: short stacking energy: -141.597 Base-Backbone interact. energy: -0.082 local terms energy: -134.096510 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -40.747 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: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -481.411955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.411955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.109042 (E_RNA) where: Base-Base interactions energy: -360.159 where: short stacking energy: -132.135 Base-Backbone interact. energy: -1.396 local terms energy: -125.554192 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 5.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -424.110258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.110258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.474021 (E_RNA) where: Base-Base interactions energy: -317.296 where: short stacking energy: -114.793 Base-Backbone interact. energy: 0.673 local terms energy: -117.851221 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -28.529 Dist. restrs. and SS energy: 10.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -436.792228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.792228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.628372 (E_RNA) where: Base-Base interactions energy: -317.011 where: short stacking energy: -114.545 Base-Backbone interact. energy: -0.935 local terms energy: -126.683095 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: 7.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -338.090391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.090391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.693473 (E_RNA) where: Base-Base interactions energy: -251.906 where: short stacking energy: -65.637 Base-Backbone interact. energy: -1.115 local terms energy: -92.672751 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -20.696 Dist. restrs. and SS energy: 7.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -564.107973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.107973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.592707 (E_RNA) where: Base-Base interactions energy: -413.998 where: short stacking energy: -156.893 Base-Backbone interact. energy: -0.259 local terms energy: -150.335532 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -40.239 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: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -547.578132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.578132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.739844 (E_RNA) where: Base-Base interactions energy: -396.106 where: short stacking energy: -140.518 Base-Backbone interact. energy: 0.602 local terms energy: -153.235372 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -39.090 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -547.493013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.493013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.120008 (E_RNA) where: Base-Base interactions energy: -394.057 where: short stacking energy: -147.849 Base-Backbone interact. energy: 1.714 local terms energy: -155.777238 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -523.667911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.667911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.116036 (E_RNA) where: Base-Base interactions energy: -381.073 where: short stacking energy: -138.545 Base-Backbone interact. energy: -0.173 local terms energy: -144.870154 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -515.441222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.441222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.572326 (E_RNA) where: Base-Base interactions energy: -379.710 where: short stacking energy: -136.215 Base-Backbone interact. energy: -0.733 local terms energy: -140.129057 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -42.152 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: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -513.265325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.265325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.314487 (E_RNA) where: Base-Base interactions energy: -377.192 where: short stacking energy: -142.058 Base-Backbone interact. energy: 1.646 local terms energy: -138.768399 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -41.031 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: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -487.364387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.364387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.052766 (E_RNA) where: Base-Base interactions energy: -353.907 where: short stacking energy: -134.873 Base-Backbone interact. energy: -0.764 local terms energy: -138.381683 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 5.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -453.795370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.795370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.916172 (E_RNA) where: Base-Base interactions energy: -337.401 where: short stacking energy: -125.516 Base-Backbone interact. energy: -1.322 local terms energy: -122.193609 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 7.121 (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: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -397.230977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.230977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.498693 (E_RNA) where: Base-Base interactions energy: -297.445 where: short stacking energy: -98.951 Base-Backbone interact. energy: 7.599 local terms energy: -116.652584 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: 9.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -318.676052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.676052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.719732 (E_RNA) where: Base-Base interactions energy: -236.569 where: short stacking energy: -79.880 Base-Backbone interact. energy: 1.744 local terms energy: -96.895456 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -16.202 Dist. restrs. and SS energy: 13.044 (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: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -558.998417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.998417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.595840 (E_RNA) where: Base-Base interactions energy: -411.196 where: short stacking energy: -149.505 Base-Backbone interact. energy: 0.524 local terms energy: -149.326798 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 0.597 (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: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -549.409372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.409372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.467256 (E_RNA) where: Base-Base interactions energy: -399.041 where: short stacking energy: -150.028 Base-Backbone interact. energy: -1.583 local terms energy: -149.843225 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -42.995 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: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -543.992940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.992940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.204093 (E_RNA) where: Base-Base interactions energy: -395.970 where: short stacking energy: -142.927 Base-Backbone interact. energy: 0.751 local terms energy: -151.985452 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -535.064951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.064951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.113129 (E_RNA) where: Base-Base interactions energy: -383.880 where: short stacking energy: -134.468 Base-Backbone interact. energy: -0.085 local terms energy: -154.147909 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -531.773780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.773780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.512012 (E_RNA) where: Base-Base interactions energy: -378.372 where: short stacking energy: -137.890 Base-Backbone interact. energy: -0.028 local terms energy: -155.112315 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -43.421 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: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -532.477808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.477808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.163239 (E_RNA) where: Base-Base interactions energy: -386.434 where: short stacking energy: -145.412 Base-Backbone interact. energy: 0.890 local terms energy: -150.618904 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -39.977 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: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -489.921751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.921751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.472403 (E_RNA) where: Base-Base interactions energy: -362.737 where: short stacking energy: -136.715 Base-Backbone interact. energy: -0.969 local terms energy: -133.766719 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 7.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -459.256154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.256154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.028752 (E_RNA) where: Base-Base interactions energy: -338.443 where: short stacking energy: -128.210 Base-Backbone interact. energy: -1.162 local terms energy: -125.423675 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: 5.773 (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: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -411.734152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.734152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.822565 (E_RNA) where: Base-Base interactions energy: -299.700 where: short stacking energy: -112.027 Base-Backbone interact. energy: 0.747 local terms energy: -121.869577 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -31.471 Dist. restrs. and SS energy: 9.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -318.794715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.794715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.164556 (E_RNA) where: Base-Base interactions energy: -233.973 where: short stacking energy: -86.904 Base-Backbone interact. energy: 1.564 local terms energy: -98.755744 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -20.912 Dist. restrs. and SS energy: 12.370 (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: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -553.773032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.773032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.582353 (E_RNA) where: Base-Base interactions energy: -401.048 where: short stacking energy: -149.752 Base-Backbone interact. energy: -0.113 local terms energy: -153.760782 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -557.431476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.431476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.561543 (E_RNA) where: Base-Base interactions energy: -407.869 where: short stacking energy: -139.852 Base-Backbone interact. energy: -0.740 local terms energy: -148.952088 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -40.603 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: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -550.026004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.026004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.706168 (E_RNA) where: Base-Base interactions energy: -400.026 where: short stacking energy: -145.982 Base-Backbone interact. energy: 0.010 local terms energy: -150.690750 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -523.274208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.274208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.850240 (E_RNA) where: Base-Base interactions energy: -386.895 where: short stacking energy: -144.049 Base-Backbone interact. energy: -0.464 local terms energy: -137.491071 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -40.971 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: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -508.701767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.701767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.454596 (E_RNA) where: Base-Base interactions energy: -374.555 where: short stacking energy: -138.098 Base-Backbone interact. energy: 0.306 local terms energy: -135.205724 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -488.157262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.157262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.827024 (E_RNA) where: Base-Base interactions energy: -360.840 where: short stacking energy: -133.933 Base-Backbone interact. energy: 1.432 local terms energy: -136.419104 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -40.277 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: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -505.324878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.324878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.320295 (E_RNA) where: Base-Base interactions energy: -377.696 where: short stacking energy: -138.708 Base-Backbone interact. energy: 0.504 local terms energy: -129.127876 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -452.547549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.547549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.507821 (E_RNA) where: Base-Base interactions energy: -341.718 where: short stacking energy: -116.996 Base-Backbone interact. energy: 0.374 local terms energy: -119.164135 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 7.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -420.601680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.601680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.782884 (E_RNA) where: Base-Base interactions energy: -321.512 where: short stacking energy: -118.608 Base-Backbone interact. energy: 0.319 local terms energy: -106.590059 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 7.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -348.919463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.919463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.919568 (E_RNA) where: Base-Base interactions energy: -262.528 where: short stacking energy: -89.731 Base-Backbone interact. energy: 0.525 local terms energy: -92.916036 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -22.295 Dist. restrs. and SS energy: 6.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -563.096091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.096091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.508563 (E_RNA) where: Base-Base interactions energy: -417.822 where: short stacking energy: -152.071 Base-Backbone interact. energy: -0.427 local terms energy: -145.259884 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -40.379 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: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -544.675363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.675363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.515120 (E_RNA) where: Base-Base interactions energy: -399.925 where: short stacking energy: -152.067 Base-Backbone interact. energy: 0.500 local terms energy: -146.090617 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -550.901186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.901186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.119141 (E_RNA) where: Base-Base interactions energy: -400.321 where: short stacking energy: -148.669 Base-Backbone interact. energy: 1.876 local terms energy: -152.674251 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -528.099676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.099676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.158135 (E_RNA) where: Base-Base interactions energy: -383.609 where: short stacking energy: -142.698 Base-Backbone interact. energy: -0.584 local terms energy: -144.965224 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -497.116492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.116492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.673505 (E_RNA) where: Base-Base interactions energy: -369.663 where: short stacking energy: -136.503 Base-Backbone interact. energy: -0.595 local terms energy: -128.415231 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -41.787 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -501.109080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.109080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.692069 (E_RNA) where: Base-Base interactions energy: -369.382 where: short stacking energy: -133.193 Base-Backbone interact. energy: -1.147 local terms energy: -135.163195 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -460.919582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.919582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.390839 (E_RNA) where: Base-Base interactions energy: -339.989 where: short stacking energy: -122.287 Base-Backbone interact. energy: -0.105 local terms energy: -128.296260 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 7.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -501.698778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.698778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.406951 (E_RNA) where: Base-Base interactions energy: -366.072 where: short stacking energy: -128.209 Base-Backbone interact. energy: -1.375 local terms energy: -140.959868 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 6.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -421.103335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.103335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.588232 (E_RNA) where: Base-Base interactions energy: -313.360 where: short stacking energy: -103.033 Base-Backbone interact. energy: -0.874 local terms energy: -111.354098 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -28.827 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: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -399.511976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.511976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.778232 (E_RNA) where: Base-Base interactions energy: -302.424 where: short stacking energy: -100.788 Base-Backbone interact. energy: 1.492 local terms energy: -102.847155 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -22.463 Dist. restrs. and SS energy: 4.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -567.512007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.512007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.152924 (E_RNA) where: Base-Base interactions energy: -416.945 where: short stacking energy: -151.425 Base-Backbone interact. energy: -0.276 local terms energy: -150.931834 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -560.291537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.291537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.476854 (E_RNA) where: Base-Base interactions energy: -411.433 where: short stacking energy: -153.748 Base-Backbone interact. energy: 1.123 local terms energy: -150.166551 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -42.173 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: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -545.814403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.814403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.657255 (E_RNA) where: Base-Base interactions energy: -393.232 where: short stacking energy: -146.542 Base-Backbone interact. energy: -1.036 local terms energy: -152.415726 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -502.671902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.671902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.094486 (E_RNA) where: Base-Base interactions energy: -375.986 where: short stacking energy: -135.155 Base-Backbone interact. energy: -0.767 local terms energy: -134.341381 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 8.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -512.216391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.216391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.900712 (E_RNA) where: Base-Base interactions energy: -380.236 where: short stacking energy: -137.377 Base-Backbone interact. energy: 2.958 local terms energy: -136.622426 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -39.013 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: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -460.738815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.738815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.002652 (E_RNA) where: Base-Base interactions energy: -336.835 where: short stacking energy: -126.023 Base-Backbone interact. energy: -1.188 local terms energy: -129.979017 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: 7.264 (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: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -488.085772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.085772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.068853 (E_RNA) where: Base-Base interactions energy: -359.479 where: short stacking energy: -132.489 Base-Backbone interact. energy: -0.653 local terms energy: -131.936537 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 3.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -499.533370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.533370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.467638 (E_RNA) where: Base-Base interactions energy: -370.145 where: short stacking energy: -131.268 Base-Backbone interact. energy: -0.096 local terms energy: -130.226174 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -401.333954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.333954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.071115 (E_RNA) where: Base-Base interactions energy: -287.451 where: short stacking energy: -111.142 Base-Backbone interact. energy: -0.293 local terms energy: -128.327235 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -31.844 Dist. restrs. and SS energy: 14.737 (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: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -403.680267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.680267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.476832 (E_RNA) where: Base-Base interactions energy: -308.782 where: short stacking energy: -107.165 Base-Backbone interact. energy: 1.116 local terms energy: -102.810901 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -26.622 Dist. restrs. and SS energy: 6.797 (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: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -559.357349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.357349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.610020 (E_RNA) where: Base-Base interactions energy: -415.881 where: short stacking energy: -157.628 Base-Backbone interact. energy: -0.195 local terms energy: -143.533678 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -555.212532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.212532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.084688 (E_RNA) where: Base-Base interactions energy: -407.871 where: short stacking energy: -149.224 Base-Backbone interact. energy: -0.729 local terms energy: -147.484136 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -44.208 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: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -545.821113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.821113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.336199 (E_RNA) where: Base-Base interactions energy: -407.841 where: short stacking energy: -149.068 Base-Backbone interact. energy: 0.529 local terms energy: -139.028777 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -515.460653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.460653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.853972 (E_RNA) where: Base-Base interactions energy: -368.843 where: short stacking energy: -134.404 Base-Backbone interact. energy: -1.838 local terms energy: -151.173607 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 6.393 (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: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -524.051693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.051693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.669180 (E_RNA) where: Base-Base interactions energy: -380.184 where: short stacking energy: -135.789 Base-Backbone interact. energy: 5.291 local terms energy: -150.775520 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -455.317999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.317999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.352376 (E_RNA) where: Base-Base interactions energy: -343.458 where: short stacking energy: -119.707 Base-Backbone interact. energy: 0.013 local terms energy: -118.906609 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 7.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -504.283170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.283170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.826663 (E_RNA) where: Base-Base interactions energy: -375.074 where: short stacking energy: -130.711 Base-Backbone interact. energy: -0.768 local terms energy: -129.984029 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -511.132204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.132204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.558796 (E_RNA) where: Base-Base interactions energy: -377.237 where: short stacking energy: -143.917 Base-Backbone interact. energy: -0.954 local terms energy: -136.367496 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -418.594549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.594549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.171806 (E_RNA) where: Base-Base interactions energy: -315.935 where: short stacking energy: -111.185 Base-Backbone interact. energy: 1.076 local terms energy: -109.313097 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -24.946 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -385.022832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.022832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.641361 (E_RNA) where: Base-Base interactions energy: -286.068 where: short stacking energy: -98.985 Base-Backbone interact. energy: 5.370 local terms energy: -116.943334 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: 12.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -555.975270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.975270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.216340 (E_RNA) where: Base-Base interactions energy: -408.780 where: short stacking energy: -152.804 Base-Backbone interact. energy: 0.435 local terms energy: -147.870773 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -556.097355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.097355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.465503 (E_RNA) where: Base-Base interactions energy: -405.470 where: short stacking energy: -148.109 Base-Backbone interact. energy: 0.317 local terms energy: -151.312718 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -544.246076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.246076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.085989 (E_RNA) where: Base-Base interactions energy: -397.494 where: short stacking energy: -149.086 Base-Backbone interact. energy: 1.031 local terms energy: -148.623330 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -526.056572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.056572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.476984 (E_RNA) where: Base-Base interactions energy: -385.690 where: short stacking energy: -147.734 Base-Backbone interact. energy: 0.956 local terms energy: -144.743341 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -518.930298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.930298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.599780 (E_RNA) where: Base-Base interactions energy: -393.088 where: short stacking energy: -146.704 Base-Backbone interact. energy: -1.269 local terms energy: -128.243060 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -502.974444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.974444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.981201 (E_RNA) where: Base-Base interactions energy: -361.601 where: short stacking energy: -135.262 Base-Backbone interact. energy: -0.706 local terms energy: -144.673920 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -41.051 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: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -457.165901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.165901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.631812 (E_RNA) where: Base-Base interactions energy: -341.204 where: short stacking energy: -117.781 Base-Backbone interact. energy: -0.575 local terms energy: -120.852553 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -490.782733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.782733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.891831 (E_RNA) where: Base-Base interactions energy: -378.593 where: short stacking energy: -143.672 Base-Backbone interact. energy: -0.446 local terms energy: -116.853190 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -5.799 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -383.086460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.086460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.563635 (E_RNA) where: Base-Base interactions energy: -278.298 where: short stacking energy: -104.898 Base-Backbone interact. energy: -0.466 local terms energy: -112.800519 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -27.081 Dist. restrs. and SS energy: 8.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -397.679031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.679031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.786509 (E_RNA) where: Base-Base interactions energy: -294.885 where: short stacking energy: -101.004 Base-Backbone interact. energy: -0.388 local terms energy: -118.513179 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -28.771 Dist. restrs. and SS energy: 16.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -570.426913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.426913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.631924 (E_RNA) where: Base-Base interactions energy: -420.675 where: short stacking energy: -149.037 Base-Backbone interact. energy: -0.244 local terms energy: -149.713273 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -43.013 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: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -547.683268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.683268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.425978 (E_RNA) where: Base-Base interactions energy: -399.281 where: short stacking energy: -152.979 Base-Backbone interact. energy: -0.714 local terms energy: -150.430727 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -551.263739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.263739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.196915 (E_RNA) where: Base-Base interactions energy: -406.594 where: short stacking energy: -153.220 Base-Backbone interact. energy: -0.075 local terms energy: -145.528467 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -536.336932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.336932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.495982 (E_RNA) where: Base-Base interactions energy: -385.006 where: short stacking energy: -140.073 Base-Backbone interact. energy: -0.025 local terms energy: -152.464728 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -529.803084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.803084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.492258 (E_RNA) where: Base-Base interactions energy: -404.822 where: short stacking energy: -144.155 Base-Backbone interact. energy: 0.477 local terms energy: -126.147153 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -39.140 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: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -505.347972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.347972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.582874 (E_RNA) where: Base-Base interactions energy: -380.031 where: short stacking energy: -140.128 Base-Backbone interact. energy: 1.921 local terms energy: -137.473076 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 10.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -513.957428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.957428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.201250 (E_RNA) where: Base-Base interactions energy: -383.917 where: short stacking energy: -131.382 Base-Backbone interact. energy: 0.529 local terms energy: -132.812645 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -438.744152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.744152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.076167 (E_RNA) where: Base-Base interactions energy: -334.910 where: short stacking energy: -125.345 Base-Backbone interact. energy: -0.492 local terms energy: -115.674528 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -33.265 Dist. restrs. and SS energy: 12.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -392.309685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.309685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.749543 (E_RNA) where: Base-Base interactions energy: -290.492 where: short stacking energy: -100.799 Base-Backbone interact. energy: 0.005 local terms energy: -114.262439 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: 12.440 (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: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -395.523817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.523817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.998313 (E_RNA) where: Base-Base interactions energy: -295.770 where: short stacking energy: -105.519 Base-Backbone interact. energy: -0.469 local terms energy: -114.759502 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -25.552 Dist. restrs. and SS energy: 15.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -564.267426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.267426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.634724 (E_RNA) where: Base-Base interactions energy: -416.758 where: short stacking energy: -151.794 Base-Backbone interact. energy: 0.519 local terms energy: -149.396571 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -553.083755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.083755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.959150 (E_RNA) where: Base-Base interactions energy: -399.983 where: short stacking energy: -142.470 Base-Backbone interact. energy: 0.818 local terms energy: -155.398182 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -550.977299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.977299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.251113 (E_RNA) where: Base-Base interactions energy: -406.902 where: short stacking energy: -151.065 Base-Backbone interact. energy: 2.534 local terms energy: -146.882699 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -42.685 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: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -525.033898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.033898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.824724 (E_RNA) where: Base-Base interactions energy: -385.153 where: short stacking energy: -136.501 Base-Backbone interact. energy: -0.191 local terms energy: -140.480879 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -38.766 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: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -522.806136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.806136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.586561 (E_RNA) where: Base-Base interactions energy: -384.036 where: short stacking energy: -147.201 Base-Backbone interact. energy: -0.618 local terms energy: -139.932603 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -495.233544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.233544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.548878 (E_RNA) where: Base-Base interactions energy: -359.003 where: short stacking energy: -133.987 Base-Backbone interact. energy: 0.553 local terms energy: -143.098950 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 6.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -505.772716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.772716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.077287 (E_RNA) where: Base-Base interactions energy: -368.828 where: short stacking energy: -140.901 Base-Backbone interact. energy: 0.195 local terms energy: -138.603403 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -446.626888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.626888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.781338 (E_RNA) where: Base-Base interactions energy: -338.235 where: short stacking energy: -119.670 Base-Backbone interact. energy: -0.550 local terms energy: -112.996601 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -397.042531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.042531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.119963 (E_RNA) where: Base-Base interactions energy: -292.335 where: short stacking energy: -95.467 Base-Backbone interact. energy: -0.790 local terms energy: -115.994554 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -23.276 Dist. restrs. and SS energy: 12.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -409.900808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.900808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.646621 (E_RNA) where: Base-Base interactions energy: -310.013 where: short stacking energy: -104.352 Base-Backbone interact. energy: 2.530 local terms energy: -108.163315 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -31.261 Dist. restrs. and SS energy: 5.746 (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: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -563.630837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.630837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.964664 (E_RNA) where: Base-Base interactions energy: -410.894 where: short stacking energy: -152.648 Base-Backbone interact. energy: 0.248 local terms energy: -153.785113 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -542.136763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.136763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.285988 (E_RNA) where: Base-Base interactions energy: -404.722 where: short stacking energy: -145.171 Base-Backbone interact. energy: 1.261 local terms energy: -138.825206 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -38.054 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: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -538.765303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.765303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.701432 (E_RNA) where: Base-Base interactions energy: -399.836 where: short stacking energy: -141.559 Base-Backbone interact. energy: -0.351 local terms energy: -139.514051 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -40.449 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: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -540.035001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.035001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.519770 (E_RNA) where: Base-Base interactions energy: -395.199 where: short stacking energy: -140.532 Base-Backbone interact. energy: 1.241 local terms energy: -149.561777 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -522.498713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.498713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.067886 (E_RNA) where: Base-Base interactions energy: -385.078 where: short stacking energy: -143.582 Base-Backbone interact. energy: 1.159 local terms energy: -140.148752 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -495.060839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.060839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.544255 (E_RNA) where: Base-Base interactions energy: -381.943 where: short stacking energy: -139.005 Base-Backbone interact. energy: -0.953 local terms energy: -120.648433 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 8.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -499.357303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.357303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.670319 (E_RNA) where: Base-Base interactions energy: -355.423 where: short stacking energy: -129.572 Base-Backbone interact. energy: 3.871 local terms energy: -151.545112 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.426 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -463.712077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.712077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.297208 (E_RNA) where: Base-Base interactions energy: -345.857 where: short stacking energy: -128.057 Base-Backbone interact. energy: 0.271 local terms energy: -129.711369 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 11.585 (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: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -417.421713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.421713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.259028 (E_RNA) where: Base-Base interactions energy: -314.332 where: short stacking energy: -105.193 Base-Backbone interact. energy: 0.367 local terms energy: -110.294631 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -27.248 Dist. restrs. and SS energy: 6.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -372.586939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.586939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.407527 (E_RNA) where: Base-Base interactions energy: -279.977 where: short stacking energy: -111.365 Base-Backbone interact. energy: 1.063 local terms energy: -108.493516 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 14.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -566.859720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.859720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.404982 (E_RNA) where: Base-Base interactions energy: -404.817 where: short stacking energy: -147.143 Base-Backbone interact. energy: 0.247 local terms energy: -162.834502 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -37.350 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: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -547.970643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.970643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.781141 (E_RNA) where: Base-Base interactions energy: -402.727 where: short stacking energy: -146.543 Base-Backbone interact. energy: -0.254 local terms energy: -145.799448 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -543.630614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.630614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.065525 (E_RNA) where: Base-Base interactions energy: -398.653 where: short stacking energy: -150.361 Base-Backbone interact. energy: -0.768 local terms energy: -144.644524 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -544.051110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.051110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.422629 (E_RNA) where: Base-Base interactions energy: -398.087 where: short stacking energy: -151.093 Base-Backbone interact. energy: -0.182 local terms energy: -146.153633 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -40.420 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: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -513.173607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.173607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.445186 (E_RNA) where: Base-Base interactions energy: -367.257 where: short stacking energy: -137.514 Base-Backbone interact. energy: 2.124 local terms energy: -151.312498 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -42.405 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -514.073771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.073771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.204036 (E_RNA) where: Base-Base interactions energy: -377.117 where: short stacking energy: -146.664 Base-Backbone interact. energy: 5.932 local terms energy: -149.019599 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 6.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -502.615048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.615048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.733592 (E_RNA) where: Base-Base interactions energy: -371.447 where: short stacking energy: -140.210 Base-Backbone interact. energy: -0.747 local terms energy: -135.540347 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -427.852929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.852929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.979271 (E_RNA) where: Base-Base interactions energy: -319.676 where: short stacking energy: -118.008 Base-Backbone interact. energy: 2.025 local terms energy: -117.327666 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -32.830 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: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -470.823078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.823078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.158812 (E_RNA) where: Base-Base interactions energy: -357.284 where: short stacking energy: -127.951 Base-Backbone interact. energy: -0.358 local terms energy: -124.516382 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 11.336 (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: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -384.747913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.747913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.290154 (E_RNA) where: Base-Base interactions energy: -286.134 where: short stacking energy: -99.965 Base-Backbone interact. energy: 1.356 local terms energy: -106.512545 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -23.387 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -564.726640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.726640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.277752 (E_RNA) where: Base-Base interactions energy: -408.084 where: short stacking energy: -146.221 Base-Backbone interact. energy: -0.349 local terms energy: -156.844784 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -38.796 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: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -561.941633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.941633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.522891 (E_RNA) where: Base-Base interactions energy: -412.422 where: short stacking energy: -155.059 Base-Backbone interact. energy: -0.206 local terms energy: -149.894701 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -42.619 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -545.587445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.587445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.904727 (E_RNA) where: Base-Base interactions energy: -401.793 where: short stacking energy: -142.892 Base-Backbone interact. energy: 0.213 local terms energy: -145.325241 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -544.431287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.431287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.165028 (E_RNA) where: Base-Base interactions energy: -391.887 where: short stacking energy: -145.327 Base-Backbone interact. energy: -0.786 local terms energy: -152.492343 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -42.928 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: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -512.520867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.520867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.275663 (E_RNA) where: Base-Base interactions energy: -374.827 where: short stacking energy: -136.748 Base-Backbone interact. energy: 0.655 local terms energy: -142.471484 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -508.912735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.912735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.346421 (E_RNA) where: Base-Base interactions energy: -374.404 where: short stacking energy: -136.280 Base-Backbone interact. energy: 1.831 local terms energy: -137.773576 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -504.420493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.420493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.667184 (E_RNA) where: Base-Base interactions energy: -372.087 where: short stacking energy: -145.421 Base-Backbone interact. energy: -0.697 local terms energy: -134.883350 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -434.418061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.418061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.096733 (E_RNA) where: Base-Base interactions energy: -305.357 where: short stacking energy: -113.638 Base-Backbone interact. energy: -0.078 local terms energy: -137.661538 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -30.173 Dist. restrs. and SS energy: 8.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -454.480589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.480589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.906665 (E_RNA) where: Base-Base interactions energy: -331.174 where: short stacking energy: -116.871 Base-Backbone interact. energy: -0.043 local terms energy: -127.690121 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -32.592 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -385.721810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.721810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.941724 (E_RNA) where: Base-Base interactions energy: -291.620 where: short stacking energy: -114.289 Base-Backbone interact. energy: 3.147 local terms energy: -109.468765 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -29.389 Dist. restrs. and SS energy: 12.220 (S_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: 85 Temperature: 0.900000 Total energy: -562.807413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.807413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.336416 (E_RNA) where: Base-Base interactions energy: -404.080 where: short stacking energy: -150.051 Base-Backbone interact. energy: -0.408 local terms energy: -159.075982 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -551.627704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.627704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.287162 (E_RNA) where: Base-Base interactions energy: -398.837 where: short stacking energy: -155.187 Base-Backbone interact. energy: 0.506 local terms energy: -155.956450 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -540.318813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.318813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.461226 (E_RNA) where: Base-Base interactions energy: -394.583 where: short stacking energy: -154.301 Base-Backbone interact. energy: 0.449 local terms energy: -147.327223 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -520.892912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.892912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.148947 (E_RNA) where: Base-Base interactions energy: -385.815 where: short stacking energy: -140.267 Base-Backbone interact. energy: -1.483 local terms energy: -135.851538 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -512.573898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.573898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.560532 (E_RNA) where: Base-Base interactions energy: -374.405 where: short stacking energy: -134.842 Base-Backbone interact. energy: 3.588 local terms energy: -144.743527 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -35.317 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: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -510.603737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.603737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.781774 (E_RNA) where: Base-Base interactions energy: -377.170 where: short stacking energy: -139.543 Base-Backbone interact. energy: -0.924 local terms energy: -136.688265 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 4.178 (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: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -505.168855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.168855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.007544 (E_RNA) where: Base-Base interactions energy: -385.477 where: short stacking energy: -149.030 Base-Backbone interact. energy: -0.004 local terms energy: -121.527021 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -438.090636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.090636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.697580 (E_RNA) where: Base-Base interactions energy: -328.418 where: short stacking energy: -116.521 Base-Backbone interact. energy: 1.117 local terms energy: -117.082657 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -33.462 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -403.099819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.099819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.372688 (E_RNA) where: Base-Base interactions energy: -304.617 where: short stacking energy: -108.551 Base-Backbone interact. energy: 5.738 local terms energy: -113.494454 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: 9.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -358.946564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.946564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.310552 (E_RNA) where: Base-Base interactions energy: -268.896 where: short stacking energy: -90.327 Base-Backbone interact. energy: 2.010 local terms energy: -102.424450 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -18.744 Dist. restrs. and SS energy: 10.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -561.974874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.974874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.378666 (E_RNA) where: Base-Base interactions energy: -409.214 where: short stacking energy: -147.807 Base-Backbone interact. energy: -0.216 local terms energy: -153.365992 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -545.716914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.716914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.199587 (E_RNA) where: Base-Base interactions energy: -391.905 where: short stacking energy: -146.698 Base-Backbone interact. energy: 1.189 local terms energy: -155.484312 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -41.917 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: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -529.872993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.872993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.985723 (E_RNA) where: Base-Base interactions energy: -387.908 where: short stacking energy: -137.631 Base-Backbone interact. energy: -0.224 local terms energy: -143.879177 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -531.497745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.497745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.075060 (E_RNA) where: Base-Base interactions energy: -388.089 where: short stacking energy: -148.049 Base-Backbone interact. energy: 0.417 local terms energy: -146.403111 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -527.023419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.023419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.626094 (E_RNA) where: Base-Base interactions energy: -392.649 where: short stacking energy: -148.890 Base-Backbone interact. energy: 0.268 local terms energy: -137.245579 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -509.828493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.828493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.680420 (E_RNA) where: Base-Base interactions energy: -373.093 where: short stacking energy: -136.645 Base-Backbone interact. energy: 0.348 local terms energy: -139.935053 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 2.852 (S_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: 86 Temperature: 1.200000 Total energy: -495.647908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.647908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.156857 (E_RNA) where: Base-Base interactions energy: -362.456 where: short stacking energy: -127.705 Base-Backbone interact. energy: -0.147 local terms energy: -135.553625 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -446.567977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.567977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.364099 (E_RNA) where: Base-Base interactions energy: -330.404 where: short stacking energy: -120.868 Base-Backbone interact. energy: -0.334 local terms energy: -124.626672 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -32.438 Dist. restrs. and SS energy: 8.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -398.883962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.883962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.479901 (E_RNA) where: Base-Base interactions energy: -290.341 where: short stacking energy: -102.163 Base-Backbone interact. energy: -0.780 local terms energy: -118.358934 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -25.778 Dist. restrs. and SS energy: 10.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -342.783098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.783098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.433608 (E_RNA) where: Base-Base interactions energy: -260.537 where: short stacking energy: -82.009 Base-Backbone interact. energy: -0.754 local terms energy: -95.142098 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -18.777 Dist. restrs. and SS energy: 13.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -558.745034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.745034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.643826 (E_RNA) where: Base-Base interactions energy: -403.046 where: short stacking energy: -150.815 Base-Backbone interact. energy: -1.006 local terms energy: -156.591518 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -42.596 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: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -541.198796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.198796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.809338 (E_RNA) where: Base-Base interactions energy: -404.426 where: short stacking energy: -151.197 Base-Backbone interact. energy: 2.024 local terms energy: -139.406572 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -41.939 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -528.642522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.642522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.434422 (E_RNA) where: Base-Base interactions energy: -383.571 where: short stacking energy: -133.136 Base-Backbone interact. energy: -1.149 local terms energy: -147.918758 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -539.701339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.701339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.156875 (E_RNA) where: Base-Base interactions energy: -403.921 where: short stacking energy: -150.298 Base-Backbone interact. energy: -0.033 local terms energy: -137.202726 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -539.133693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.133693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.472176 (E_RNA) where: Base-Base interactions energy: -401.615 where: short stacking energy: -148.532 Base-Backbone interact. energy: -0.464 local terms energy: -141.392856 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -44.910 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: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -511.009098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.009098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.747741 (E_RNA) where: Base-Base interactions energy: -376.145 where: short stacking energy: -128.655 Base-Backbone interact. energy: -0.830 local terms energy: -136.901046 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.128 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -507.433192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.433192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.510741 (E_RNA) where: Base-Base interactions energy: -376.348 where: short stacking energy: -144.094 Base-Backbone interact. energy: 0.081 local terms energy: -133.243471 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -41.054 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: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -447.638113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.638113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.843079 (E_RNA) where: Base-Base interactions energy: -341.783 where: short stacking energy: -117.133 Base-Backbone interact. energy: 4.990 local terms energy: -118.050144 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 7.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -442.447902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.447902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.749372 (E_RNA) where: Base-Base interactions energy: -323.433 where: short stacking energy: -112.500 Base-Backbone interact. energy: 0.847 local terms energy: -126.163116 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -33.281 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -346.793433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.793433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.717512 (E_RNA) where: Base-Base interactions energy: -276.077 where: short stacking energy: -88.132 Base-Backbone interact. energy: 0.203 local terms energy: -81.912577 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -17.938 Dist. restrs. and SS energy: 10.924 (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: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -557.721903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.721903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.149286 (E_RNA) where: Base-Base interactions energy: -407.701 where: short stacking energy: -145.845 Base-Backbone interact. energy: 2.812 local terms energy: -153.260250 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -547.983967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.983967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.025697 (E_RNA) where: Base-Base interactions energy: -392.330 where: short stacking energy: -144.556 Base-Backbone interact. energy: -0.714 local terms energy: -155.981536 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -562.024909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.024909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.811610 (E_RNA) where: Base-Base interactions energy: -404.345 where: short stacking energy: -148.407 Base-Backbone interact. energy: -1.912 local terms energy: -156.555146 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -40.432 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: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -530.204718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.204718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.775450 (E_RNA) where: Base-Base interactions energy: -396.774 where: short stacking energy: -147.395 Base-Backbone interact. energy: 2.282 local terms energy: -137.283343 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -512.945894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.945894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.917212 (E_RNA) where: Base-Base interactions energy: -375.379 where: short stacking energy: -140.800 Base-Backbone interact. energy: -0.364 local terms energy: -139.173805 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -531.447736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.447736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.946583 (E_RNA) where: Base-Base interactions energy: -399.353 where: short stacking energy: -150.875 Base-Backbone interact. energy: 0.311 local terms energy: -132.903836 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -499.378208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.378208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.110262 (E_RNA) where: Base-Base interactions energy: -366.863 where: short stacking energy: -131.343 Base-Backbone interact. energy: -0.093 local terms energy: -136.153706 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -447.268798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.268798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.897333 (E_RNA) where: Base-Base interactions energy: -326.407 where: short stacking energy: -110.081 Base-Backbone interact. energy: -0.676 local terms energy: -124.315996 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -414.719172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.719172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.409330 (E_RNA) where: Base-Base interactions energy: -315.484 where: short stacking energy: -108.051 Base-Backbone interact. energy: -0.612 local terms energy: -111.312833 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -28.617 Dist. restrs. and SS energy: 12.690 (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: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -359.242314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.242314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.369806 (E_RNA) where: Base-Base interactions energy: -267.745 where: short stacking energy: -96.761 Base-Backbone interact. energy: -1.185 local terms energy: -103.548037 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -11.643 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -26.956 Dist. restrs. and SS energy: 13.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -555.808420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.808420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.653747 (E_RNA) where: Base-Base interactions energy: -405.951 where: short stacking energy: -154.746 Base-Backbone interact. energy: 1.711 local terms energy: -152.414049 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -559.040092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.040092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.753871 (E_RNA) where: Base-Base interactions energy: -410.144 where: short stacking energy: -147.566 Base-Backbone interact. energy: -1.483 local terms energy: -148.126694 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -551.895835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.895835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.587142 (E_RNA) where: Base-Base interactions energy: -397.942 where: short stacking energy: -146.720 Base-Backbone interact. energy: -0.395 local terms energy: -154.250412 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -40.551 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: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -532.600806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.600806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.125074 (E_RNA) where: Base-Base interactions energy: -388.798 where: short stacking energy: -142.282 Base-Backbone interact. energy: -0.383 local terms energy: -145.944505 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -513.959486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.959486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.952601 (E_RNA) where: Base-Base interactions energy: -379.806 where: short stacking energy: -140.765 Base-Backbone interact. energy: -0.746 local terms energy: -140.116687 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 5.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -537.290138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.290138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.583232 (E_RNA) where: Base-Base interactions energy: -398.072 where: short stacking energy: -151.964 Base-Backbone interact. energy: -0.499 local terms energy: -139.012022 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -45.599 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: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -505.696578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.696578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.005608 (E_RNA) where: Base-Base interactions energy: -371.435 where: short stacking energy: -137.640 Base-Backbone interact. energy: -1.047 local terms energy: -135.522777 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -445.464455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.464455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.746866 (E_RNA) where: Base-Base interactions energy: -344.974 where: short stacking energy: -125.574 Base-Backbone interact. energy: 3.722 local terms energy: -120.495555 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: 16.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -431.003026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.003026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.724011 (E_RNA) where: Base-Base interactions energy: -319.922 where: short stacking energy: -111.996 Base-Backbone interact. energy: -0.690 local terms energy: -119.112665 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -30.983 Dist. restrs. and SS energy: 8.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -375.315898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.315898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.082767 (E_RNA) where: Base-Base interactions energy: -260.119 where: short stacking energy: -89.811 Base-Backbone interact. energy: -0.414 local terms energy: -125.855155 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -23.709 Dist. restrs. and SS energy: 10.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -551.525077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.525077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.154269 (E_RNA) where: Base-Base interactions energy: -406.488 where: short stacking energy: -151.934 Base-Backbone interact. energy: -0.113 local terms energy: -146.553368 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -41.297 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: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -557.154198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.154198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.368168 (E_RNA) where: Base-Base interactions energy: -408.956 where: short stacking energy: -147.217 Base-Backbone interact. energy: 0.544 local terms energy: -148.956040 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -540.582669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.582669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.991460 (E_RNA) where: Base-Base interactions energy: -393.306 where: short stacking energy: -140.436 Base-Backbone interact. energy: -0.657 local terms energy: -147.029055 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -40.001 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: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -532.699717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.699717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.445239 (E_RNA) where: Base-Base interactions energy: -397.213 where: short stacking energy: -139.004 Base-Backbone interact. energy: 0.136 local terms energy: -136.367502 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -40.153 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: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -533.410290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.410290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.775812 (E_RNA) where: Base-Base interactions energy: -392.807 where: short stacking energy: -148.892 Base-Backbone interact. energy: -0.702 local terms energy: -140.266424 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -45.763 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: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -497.491729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.491729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.554046 (E_RNA) where: Base-Base interactions energy: -375.517 where: short stacking energy: -140.495 Base-Backbone interact. energy: 1.668 local terms energy: -125.705036 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -449.409545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.409545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.156788 (E_RNA) where: Base-Base interactions energy: -339.876 where: short stacking energy: -123.526 Base-Backbone interact. energy: 0.198 local terms energy: -122.478636 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 12.747 (S_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: 90 Temperature: 1.250000 Total energy: -511.761867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.761867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.021215 (E_RNA) where: Base-Base interactions energy: -382.548 where: short stacking energy: -144.430 Base-Backbone interact. energy: -0.246 local terms energy: -129.226651 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -41.229 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: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -404.044783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.044783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.284295 (E_RNA) where: Base-Base interactions energy: -311.206 where: short stacking energy: -109.673 Base-Backbone interact. energy: -0.995 local terms energy: -100.083186 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 8.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -358.798008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.798008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.042322 (E_RNA) where: Base-Base interactions energy: -266.283 where: short stacking energy: -99.353 Base-Backbone interact. energy: 6.904 local terms energy: -120.663290 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -23.519 Dist. restrs. and SS energy: 21.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -556.563989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.563989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.490248 (E_RNA) where: Base-Base interactions energy: -406.267 where: short stacking energy: -152.646 Base-Backbone interact. energy: -0.224 local terms energy: -150.998891 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -544.666192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.666192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.514713 (E_RNA) where: Base-Base interactions energy: -396.576 where: short stacking energy: -138.779 Base-Backbone interact. energy: 0.191 local terms energy: -149.129237 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -545.726599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.726599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.996054 (E_RNA) where: Base-Base interactions energy: -401.737 where: short stacking energy: -151.059 Base-Backbone interact. energy: -1.597 local terms energy: -142.662089 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -39.463 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: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -539.393441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.393441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.766076 (E_RNA) where: Base-Base interactions energy: -400.328 where: short stacking energy: -149.234 Base-Backbone interact. energy: -0.387 local terms energy: -139.051663 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -44.908 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: 91 Temperature: 1.100000 Total energy: -518.281767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.281767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.957091 (E_RNA) where: Base-Base interactions energy: -389.968 where: short stacking energy: -148.925 Base-Backbone interact. energy: 7.084 local terms energy: -137.072853 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -518.514934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.514934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.883404 (E_RNA) where: Base-Base interactions energy: -378.594 where: short stacking energy: -138.435 Base-Backbone interact. energy: -0.189 local terms energy: -145.100384 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 5.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -436.804964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.804964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.346003 (E_RNA) where: Base-Base interactions energy: -344.877 where: short stacking energy: -118.906 Base-Backbone interact. energy: 6.771 local terms energy: -113.239709 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -30.846 Dist. restrs. and SS energy: 14.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -512.205790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.205790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.747508 (E_RNA) where: Base-Base interactions energy: -376.946 where: short stacking energy: -147.560 Base-Backbone interact. energy: -0.012 local terms energy: -135.789592 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -406.926141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.926141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.890045 (E_RNA) where: Base-Base interactions energy: -301.255 where: short stacking energy: -104.247 Base-Backbone interact. energy: -0.614 local terms energy: -111.021686 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -24.949 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -349.706164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.706164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.192450 (E_RNA) where: Base-Base interactions energy: -250.490 where: short stacking energy: -85.765 Base-Backbone interact. energy: -0.194 local terms energy: -108.508336 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -20.817 Dist. restrs. and SS energy: 9.486 (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: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -556.703626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.703626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.236623 (E_RNA) where: Base-Base interactions energy: -402.706 where: short stacking energy: -149.375 Base-Backbone interact. energy: 1.460 local terms energy: -155.990590 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -556.384764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.384764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.580098 (E_RNA) where: Base-Base interactions energy: -408.598 where: short stacking energy: -153.002 Base-Backbone interact. energy: -0.369 local terms energy: -147.612997 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -40.580 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: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -557.225631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.225631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.328883 (E_RNA) where: Base-Base interactions energy: -418.571 where: short stacking energy: -149.594 Base-Backbone interact. energy: -0.373 local terms energy: -138.385442 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -529.697885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.697885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.404398 (E_RNA) where: Base-Base interactions energy: -396.480 where: short stacking energy: -144.964 Base-Backbone interact. energy: 1.789 local terms energy: -135.714024 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -36.825 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: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -531.344534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.344534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.308362 (E_RNA) where: Base-Base interactions energy: -393.933 where: short stacking energy: -143.579 Base-Backbone interact. energy: 4.198 local terms energy: -144.573149 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -513.604919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.604919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.668945 (E_RNA) where: Base-Base interactions energy: -379.389 where: short stacking energy: -137.860 Base-Backbone interact. energy: -0.233 local terms energy: -137.046870 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -521.123804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.123804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.512868 (E_RNA) where: Base-Base interactions energy: -390.161 where: short stacking energy: -145.991 Base-Backbone interact. energy: -0.037 local terms energy: -131.315051 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -424.004037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.004037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.974123 (E_RNA) where: Base-Base interactions energy: -316.025 where: short stacking energy: -107.636 Base-Backbone interact. energy: -0.871 local terms energy: -116.623129 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -24.828 Dist. restrs. and SS energy: 8.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -426.724277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.724277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.738382 (E_RNA) where: Base-Base interactions energy: -314.892 where: short stacking energy: -110.190 Base-Backbone interact. energy: -0.125 local terms energy: -118.721549 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -27.112 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: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -329.428693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.428693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.024141 (E_RNA) where: Base-Base interactions energy: -243.025 where: short stacking energy: -72.617 Base-Backbone interact. energy: -0.133 local terms energy: -94.866360 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -10.918 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -19.960 Dist. restrs. and SS energy: 8.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -558.236262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.236262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.489708 (E_RNA) where: Base-Base interactions energy: -407.613 where: short stacking energy: -147.348 Base-Backbone interact. energy: -0.172 local terms energy: -150.704715 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -568.401309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.401309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.014431 (E_RNA) where: Base-Base interactions energy: -415.615 where: short stacking energy: -154.541 Base-Backbone interact. energy: -1.234 local terms energy: -152.165745 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -43.238 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: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -540.566632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.566632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.573562 (E_RNA) where: Base-Base interactions energy: -399.270 where: short stacking energy: -146.902 Base-Backbone interact. energy: 0.012 local terms energy: -142.315948 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -40.520 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: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -530.983758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.983758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.333704 (E_RNA) where: Base-Base interactions energy: -385.488 where: short stacking energy: -138.738 Base-Backbone interact. energy: 0.941 local terms energy: -147.786377 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -524.272470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.272470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.212865 (E_RNA) where: Base-Base interactions energy: -385.574 where: short stacking energy: -136.521 Base-Backbone interact. energy: 0.225 local terms energy: -140.863598 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -527.747802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.747802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.362812 (E_RNA) where: Base-Base interactions energy: -393.081 where: short stacking energy: -148.434 Base-Backbone interact. energy: -0.130 local terms energy: -135.151854 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -41.255 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: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -505.872092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.872092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.220083 (E_RNA) where: Base-Base interactions energy: -376.932 where: short stacking energy: -132.405 Base-Backbone interact. energy: 0.972 local terms energy: -133.260570 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -420.782237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.782237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.801136 (E_RNA) where: Base-Base interactions energy: -318.238 where: short stacking energy: -112.192 Base-Backbone interact. energy: 3.921 local terms energy: -111.676690 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -26.941 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -409.707627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.707627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.262723 (E_RNA) where: Base-Base interactions energy: -299.147 where: short stacking energy: -110.160 Base-Backbone interact. energy: -0.522 local terms energy: -124.593407 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 14.555 (S_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: 93 Temperature: 1.350000 Total energy: -350.336449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.336449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.831245 (E_RNA) where: Base-Base interactions energy: -253.916 where: short stacking energy: -81.137 Base-Backbone interact. energy: -1.051 local terms energy: -110.864838 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -20.525 Dist. restrs. and SS energy: 15.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -584.551971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.551971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.889309 (E_RNA) where: Base-Base interactions energy: -429.073 where: short stacking energy: -162.425 Base-Backbone interact. energy: -0.273 local terms energy: -155.542749 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -42.627 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: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -541.619234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.619234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.865070 (E_RNA) where: Base-Base interactions energy: -396.136 where: short stacking energy: -146.331 Base-Backbone interact. energy: 3.519 local terms energy: -151.248706 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -538.411401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.411401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.624978 (E_RNA) where: Base-Base interactions energy: -386.251 where: short stacking energy: -143.864 Base-Backbone interact. energy: 2.123 local terms energy: -156.497316 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -41.851 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -530.376600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.376600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.650099 (E_RNA) where: Base-Base interactions energy: -387.941 where: short stacking energy: -142.324 Base-Backbone interact. energy: 0.142 local terms energy: -142.850412 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -523.267353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.267353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.796010 (E_RNA) where: Base-Base interactions energy: -382.090 where: short stacking energy: -147.880 Base-Backbone interact. energy: 2.666 local terms energy: -145.372316 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -524.364723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.364723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.714582 (E_RNA) where: Base-Base interactions energy: -381.789 where: short stacking energy: -137.327 Base-Backbone interact. energy: -0.980 local terms energy: -142.945438 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -505.051038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.051038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.796265 (E_RNA) where: Base-Base interactions energy: -383.037 where: short stacking energy: -135.257 Base-Backbone interact. energy: 0.606 local terms energy: -124.365814 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -413.477938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.477938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.722707 (E_RNA) where: Base-Base interactions energy: -295.486 where: short stacking energy: -101.567 Base-Backbone interact. energy: 3.723 local terms energy: -132.958995 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -32.707 Dist. restrs. and SS energy: 11.245 (S_DIST_RNA) chem. 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: -410.449842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.449842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.022608 (E_RNA) where: Base-Base interactions energy: -300.810 where: short stacking energy: -112.201 Base-Backbone interact. energy: -0.057 local terms energy: -116.155586 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -27.726 Dist. restrs. and SS energy: 6.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -362.007262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.007262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.676523 (E_RNA) where: Base-Base interactions energy: -266.587 where: short stacking energy: -89.337 Base-Backbone interact. energy: 1.885 local terms energy: -105.974938 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -18.357 Dist. restrs. and SS energy: 8.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -581.060349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.060349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.794960 (E_RNA) where: Base-Base interactions energy: -430.821 where: short stacking energy: -158.019 Base-Backbone interact. energy: -0.554 local terms energy: -150.419994 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -44.243 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: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -545.011442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.011442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.715554 (E_RNA) where: Base-Base interactions energy: -398.035 where: short stacking energy: -148.159 Base-Backbone interact. energy: -1.141 local terms energy: -146.539361 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -541.296498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.296498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.965148 (E_RNA) where: Base-Base interactions energy: -398.412 where: short stacking energy: -145.789 Base-Backbone interact. energy: 1.301 local terms energy: -145.854474 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -42.361 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: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -529.085189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.085189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.248394 (E_RNA) where: Base-Base interactions energy: -389.136 where: short stacking energy: -146.643 Base-Backbone interact. energy: -0.384 local terms energy: -140.727483 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -41.700 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -514.728062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.728062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.016398 (E_RNA) where: Base-Base interactions energy: -388.788 where: short stacking energy: -145.105 Base-Backbone interact. energy: 2.691 local terms energy: -130.919240 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -497.127976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.127976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.961190 (E_RNA) where: Base-Base interactions energy: -379.429 where: short stacking energy: -142.032 Base-Backbone interact. energy: 1.296 local terms energy: -123.947518 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -518.150368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.150368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.469874 (E_RNA) where: Base-Base interactions energy: -381.532 where: short stacking energy: -141.700 Base-Backbone interact. energy: -0.479 local terms energy: -136.458367 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -407.437354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.437354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.449703 (E_RNA) where: Base-Base interactions energy: -288.416 where: short stacking energy: -111.959 Base-Backbone interact. energy: 2.563 local terms energy: -129.596317 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: 8.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -399.616708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.616708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.524382 (E_RNA) where: Base-Base interactions energy: -316.285 where: short stacking energy: -116.768 Base-Backbone interact. energy: -0.275 local terms energy: -98.513385 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -26.945 Dist. restrs. and SS energy: 14.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -376.843941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.843941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.705394 (E_RNA) where: Base-Base interactions energy: -274.876 where: short stacking energy: -103.369 Base-Backbone interact. energy: -1.510 local terms energy: -112.319385 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -25.101 Dist. restrs. and SS energy: 11.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -566.470774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.470774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.203092 (E_RNA) where: Base-Base interactions energy: -407.022 where: short stacking energy: -151.499 Base-Backbone interact. energy: 0.291 local terms energy: -160.472851 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -43.864 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -572.552710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.552710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.940754 (E_RNA) where: Base-Base interactions energy: -419.421 where: short stacking energy: -157.645 Base-Backbone interact. energy: -0.421 local terms energy: -153.098985 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -553.661041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.661041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.100407 (E_RNA) where: Base-Base interactions energy: -405.608 where: short stacking energy: -145.690 Base-Backbone interact. energy: -0.038 local terms energy: -148.454239 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -541.857256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.857256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.373705 (E_RNA) where: Base-Base interactions energy: -394.415 where: short stacking energy: -145.529 Base-Backbone interact. energy: -0.153 local terms energy: -147.805115 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -43.139 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: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -532.857915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.857915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.388199 (E_RNA) where: Base-Base interactions energy: -401.083 where: short stacking energy: -142.382 Base-Backbone interact. energy: -0.785 local terms energy: -131.520906 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -515.481082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.481082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.699560 (E_RNA) where: Base-Base interactions energy: -382.070 where: short stacking energy: -141.783 Base-Backbone interact. energy: 3.937 local terms energy: -138.566346 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -524.787387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.787387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.189270 (E_RNA) where: Base-Base interactions energy: -390.106 where: short stacking energy: -137.852 Base-Backbone interact. energy: -0.141 local terms energy: -134.941980 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -33.066 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: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -412.448827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.448827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.375235 (E_RNA) where: Base-Base interactions energy: -309.147 where: short stacking energy: -109.484 Base-Backbone interact. energy: -0.252 local terms energy: -111.976441 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -30.627 Dist. restrs. and SS energy: 8.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -418.036045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.036045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.105401 (E_RNA) where: Base-Base interactions energy: -309.917 where: short stacking energy: -104.164 Base-Backbone interact. energy: -0.205 local terms energy: -111.983886 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -398.953448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.953448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.236482 (E_RNA) where: Base-Base interactions energy: -324.094 where: short stacking energy: -107.957 Base-Backbone interact. energy: 0.827 local terms energy: -89.973491 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -26.725 Dist. restrs. and SS energy: 12.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -556.895942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.895942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.266171 (E_RNA) where: Base-Base interactions energy: -404.150 where: short stacking energy: -145.579 Base-Backbone interact. energy: 0.480 local terms energy: -155.244237 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -547.463073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.463073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.774917 (E_RNA) where: Base-Base interactions energy: -405.767 where: short stacking energy: -150.487 Base-Backbone interact. energy: 0.208 local terms energy: -142.216264 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -558.279283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.279283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.608829 (E_RNA) where: Base-Base interactions energy: -414.088 where: short stacking energy: -156.151 Base-Backbone interact. energy: -0.356 local terms energy: -144.165571 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -534.169502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.169502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.559086 (E_RNA) where: Base-Base interactions energy: -384.548 where: short stacking energy: -136.642 Base-Backbone interact. energy: 0.976 local terms energy: -150.987767 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -41.465 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -521.224294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.224294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.073834 (E_RNA) where: Base-Base interactions energy: -379.667 where: short stacking energy: -137.093 Base-Backbone interact. energy: -0.613 local terms energy: -143.793853 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -507.472050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.472050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.045025 (E_RNA) where: Base-Base interactions energy: -369.241 where: short stacking energy: -129.718 Base-Backbone interact. energy: -0.031 local terms energy: -139.773001 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -511.597638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.597638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.988865 (E_RNA) where: Base-Base interactions energy: -373.187 where: short stacking energy: -137.817 Base-Backbone interact. energy: 3.563 local terms energy: -143.364750 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -456.229023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.229023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.738187 (E_RNA) where: Base-Base interactions energy: -350.691 where: short stacking energy: -118.175 Base-Backbone interact. energy: 0.917 local terms energy: -112.964012 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -29.834 Dist. restrs. and SS energy: 6.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -420.116688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.116688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.646442 (E_RNA) where: Base-Base interactions energy: -313.955 where: short stacking energy: -97.085 Base-Backbone interact. energy: -0.268 local terms energy: -116.423964 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -29.294 Dist. restrs. and SS energy: 10.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -366.094272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.094272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.466541 (E_RNA) where: Base-Base interactions energy: -275.143 where: short stacking energy: -96.298 Base-Backbone interact. energy: 0.843 local terms energy: -113.149510 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -22.828 Dist. restrs. and SS energy: 18.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.983 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -554.171801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.171801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.741081 (E_RNA) where: Base-Base interactions energy: -399.298 where: short stacking energy: -149.439 Base-Backbone interact. energy: -0.083 local terms energy: -155.359971 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -45.347 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: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -546.511182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.511182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.921895 (E_RNA) where: Base-Base interactions energy: -397.640 where: short stacking energy: -145.413 Base-Backbone interact. energy: -1.125 local terms energy: -148.678298 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -567.494275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.494275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.881832 (E_RNA) where: Base-Base interactions energy: -405.800 where: short stacking energy: -149.327 Base-Backbone interact. energy: -0.355 local terms energy: -161.726282 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -530.016714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.016714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.722702 (E_RNA) where: Base-Base interactions energy: -385.029 where: short stacking energy: -143.271 Base-Backbone interact. energy: -0.789 local terms energy: -149.905324 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 5.706 (S_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: 98 Temperature: 1.100000 Total energy: -523.374917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.374917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.717443 (E_RNA) where: Base-Base interactions energy: -383.356 where: short stacking energy: -131.900 Base-Backbone interact. energy: -0.021 local terms energy: -142.341155 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -515.123800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.123800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.379504 (E_RNA) where: Base-Base interactions energy: -393.621 where: short stacking energy: -148.584 Base-Backbone interact. energy: -0.691 local terms energy: -122.071709 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -504.690141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.690141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.675277 (E_RNA) where: Base-Base interactions energy: -371.935 where: short stacking energy: -138.322 Base-Backbone interact. energy: 1.098 local terms energy: -138.837904 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -472.691082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.691082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.418719 (E_RNA) where: Base-Base interactions energy: -350.984 where: short stacking energy: -124.005 Base-Backbone interact. energy: -0.324 local terms energy: -125.111444 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -33.128 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -391.368599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.368599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.416747 (E_RNA) where: Base-Base interactions energy: -281.984 where: short stacking energy: -95.615 Base-Backbone interact. energy: -2.205 local terms energy: -117.227337 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 10.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -389.049486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.049486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.283254 (E_RNA) where: Base-Base interactions energy: -286.941 where: short stacking energy: -102.430 Base-Backbone interact. energy: 1.694 local terms energy: -119.345872 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -31.308 Dist. restrs. and SS energy: 13.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.310 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -584.325870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.325870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.420215 (E_RNA) where: Base-Base interactions energy: -424.961 where: short stacking energy: -160.553 Base-Backbone interact. energy: -0.260 local terms energy: -159.200146 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -565.004344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.004344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.307825 (E_RNA) where: Base-Base interactions energy: -412.980 where: short stacking energy: -154.160 Base-Backbone interact. energy: -0.377 local terms energy: -151.951043 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -44.130 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -542.144521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.144521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.784481 (E_RNA) where: Base-Base interactions energy: -401.155 where: short stacking energy: -152.002 Base-Backbone interact. energy: -0.597 local terms energy: -141.348867 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -42.632 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -533.977057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.977057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.914321 (E_RNA) where: Base-Base interactions energy: -405.260 where: short stacking energy: -151.844 Base-Backbone interact. energy: -0.561 local terms energy: -131.093217 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -38.225 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: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -521.418550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.418550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.715521 (E_RNA) where: Base-Base interactions energy: -387.356 where: short stacking energy: -134.648 Base-Backbone interact. energy: 0.264 local terms energy: -134.623300 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -503.329115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.329115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.410338 (E_RNA) where: Base-Base interactions energy: -380.417 where: short stacking energy: -133.799 Base-Backbone interact. energy: -1.265 local terms energy: -123.728511 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -513.355560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.355560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.468019 (E_RNA) where: Base-Base interactions energy: -378.442 where: short stacking energy: -137.131 Base-Backbone interact. energy: -0.022 local terms energy: -136.004276 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -36.981 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: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -467.828366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.828366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.676398 (E_RNA) where: Base-Base interactions energy: -344.554 where: short stacking energy: -125.540 Base-Backbone interact. energy: -0.401 local terms energy: -125.721033 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -386.076874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.076874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.558117 (E_RNA) where: Base-Base interactions energy: -286.692 where: short stacking energy: -102.390 Base-Backbone interact. energy: -0.307 local terms energy: -107.559169 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -28.549 Dist. restrs. and SS energy: 8.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -399.023592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.023592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.233075 (E_RNA) where: Base-Base interactions energy: -295.108 where: short stacking energy: -105.882 Base-Backbone interact. energy: -2.382 local terms energy: -115.490584 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -32.665 Dist. restrs. and SS energy: 11.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.748 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -586.108289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.108289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.259796 (E_RNA) where: Base-Base interactions energy: -424.762 where: short stacking energy: -163.038 Base-Backbone interact. energy: -1.156 local terms energy: -160.342106 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -578.016899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.016899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.580955 (E_RNA) where: Base-Base interactions energy: -421.402 where: short stacking energy: -157.326 Base-Backbone interact. energy: -0.265 local terms energy: -156.914123 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -46.093 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: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -540.238118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.238118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.201990 (E_RNA) where: Base-Base interactions energy: -396.522 where: short stacking energy: -137.829 Base-Backbone interact. energy: -0.647 local terms energy: -144.032547 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -39.875 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: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -530.377170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.377170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.127208 (E_RNA) where: Base-Base interactions energy: -395.808 where: short stacking energy: -141.013 Base-Backbone interact. energy: 0.739 local terms energy: -136.557716 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -524.923084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.923084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.301499 (E_RNA) where: Base-Base interactions energy: -386.347 where: short stacking energy: -142.203 Base-Backbone interact. energy: -0.214 local terms energy: -138.740135 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -512.518209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.518209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.355864 (E_RNA) where: Base-Base interactions energy: -391.738 where: short stacking energy: -142.009 Base-Backbone interact. energy: -0.801 local terms energy: -122.816603 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -506.916747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.916747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.266720 (E_RNA) where: Base-Base interactions energy: -368.618 where: short stacking energy: -138.155 Base-Backbone interact. energy: 0.530 local terms energy: -141.179443 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -38.564 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: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -475.071417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.071417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.593956 (E_RNA) where: Base-Base interactions energy: -364.242 where: short stacking energy: -127.645 Base-Backbone interact. energy: 4.320 local terms energy: -121.672610 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -405.523066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.523066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.430620 (E_RNA) where: Base-Base interactions energy: -299.883 where: short stacking energy: -111.011 Base-Backbone interact. energy: -1.590 local terms energy: -116.136951 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -32.412 Dist. restrs. and SS energy: 9.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.179 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -388.813051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.813051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.662063 (E_RNA) where: Base-Base interactions energy: -287.130 where: short stacking energy: -95.737 Base-Backbone interact. energy: -0.425 local terms energy: -108.107176 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -586.895317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.895317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.886432 (E_RNA) where: Base-Base interactions energy: -421.534 where: short stacking energy: -160.872 Base-Backbone interact. energy: -0.001 local terms energy: -166.351018 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -49.284 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: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -569.276063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.276063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.556758 (E_RNA) where: Base-Base interactions energy: -418.180 where: short stacking energy: -158.838 Base-Backbone interact. energy: 0.356 local terms energy: -151.731987 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -44.326 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: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -538.205537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.205537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.597377 (E_RNA) where: Base-Base interactions energy: -396.366 where: short stacking energy: -150.363 Base-Backbone interact. energy: -1.012 local terms energy: -141.219441 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -39.220 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: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -545.969176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.969176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.638204 (E_RNA) where: Base-Base interactions energy: -402.936 where: short stacking energy: -146.681 Base-Backbone interact. energy: 4.996 local terms energy: -148.698071 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -518.793759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.793759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.076524 (E_RNA) where: Base-Base interactions energy: -380.260 where: short stacking energy: -134.603 Base-Backbone interact. energy: 0.905 local terms energy: -139.721773 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -505.769552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.769552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.116014 (E_RNA) where: Base-Base interactions energy: -377.956 where: short stacking energy: -142.003 Base-Backbone interact. energy: -0.433 local terms energy: -129.726901 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -514.216021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.216021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.311784 (E_RNA) where: Base-Base interactions energy: -374.843 where: short stacking energy: -130.970 Base-Backbone interact. energy: -0.400 local terms energy: -145.068559 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -37.922 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: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -485.488585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.488585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.577507 (E_RNA) where: Base-Base interactions energy: -356.814 where: short stacking energy: -131.119 Base-Backbone interact. energy: -1.086 local terms energy: -135.677420 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 8.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -400.291476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.291476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.595815 (E_RNA) where: Base-Base interactions energy: -304.499 where: short stacking energy: -110.561 Base-Backbone interact. energy: -1.270 local terms energy: -110.635351 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: 14.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -392.752477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.752477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.875476 (E_RNA) where: Base-Base interactions energy: -304.954 where: short stacking energy: -104.877 Base-Backbone interact. energy: -0.303 local terms energy: -94.618571 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -23.299 Dist. restrs. and SS energy: 7.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -592.920430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.920430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.038629 (E_RNA) where: Base-Base interactions energy: -428.150 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.006 local terms energy: -164.882757 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -50.224 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: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -573.731883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.731883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.959600 (E_RNA) where: Base-Base interactions energy: -420.222 where: short stacking energy: -157.656 Base-Backbone interact. energy: -0.487 local terms energy: -153.250426 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -546.890684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.890684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.857439 (E_RNA) where: Base-Base interactions energy: -397.782 where: short stacking energy: -138.558 Base-Backbone interact. energy: -0.281 local terms energy: -149.794099 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -37.039 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: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -542.616696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.616696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.721407 (E_RNA) where: Base-Base interactions energy: -398.158 where: short stacking energy: -145.004 Base-Backbone interact. energy: 0.922 local terms energy: -146.485396 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -39.264 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: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -532.793540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.793540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.392959 (E_RNA) where: Base-Base interactions energy: -386.236 where: short stacking energy: -143.104 Base-Backbone interact. energy: -0.977 local terms energy: -146.179640 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -518.194982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.194982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.189020 (E_RNA) where: Base-Base interactions energy: -381.585 where: short stacking energy: -144.641 Base-Backbone interact. energy: -1.015 local terms energy: -137.326649 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -514.895976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.895976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.214262 (E_RNA) where: Base-Base interactions energy: -368.922 where: short stacking energy: -138.085 Base-Backbone interact. energy: -0.214 local terms energy: -149.078625 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -470.511357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.511357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.100597 (E_RNA) where: Base-Base interactions energy: -337.397 where: short stacking energy: -124.689 Base-Backbone interact. energy: 0.240 local terms energy: -135.943749 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -401.313315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.313315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.650294 (E_RNA) where: Base-Base interactions energy: -300.337 where: short stacking energy: -105.548 Base-Backbone interact. energy: 1.300 local terms energy: -110.105246 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -28.265 Dist. restrs. and SS energy: 6.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -381.835823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.835823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.940472 (E_RNA) where: Base-Base interactions energy: -275.290 where: short stacking energy: -93.391 Base-Backbone interact. energy: -0.367 local terms energy: -116.283654 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -28.198 Dist. restrs. and SS energy: 10.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -593.034322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.034322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.391497 (E_RNA) where: Base-Base interactions energy: -432.006 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.001 local terms energy: -161.384744 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -571.195972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.195972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.436198 (E_RNA) where: Base-Base interactions energy: -420.006 where: short stacking energy: -158.492 Base-Backbone interact. energy: -0.691 local terms energy: -150.739325 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -545.663827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.663827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.997668 (E_RNA) where: Base-Base interactions energy: -401.830 where: short stacking energy: -144.972 Base-Backbone interact. energy: 0.811 local terms energy: -144.978326 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -527.041950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.041950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.140481 (E_RNA) where: Base-Base interactions energy: -381.705 where: short stacking energy: -140.332 Base-Backbone interact. energy: 1.195 local terms energy: -148.630095 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -512.850805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.850805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.890456 (E_RNA) where: Base-Base interactions energy: -383.183 where: short stacking energy: -134.773 Base-Backbone interact. energy: 0.074 local terms energy: -131.781009 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -516.421543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.421543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.890998 (E_RNA) where: Base-Base interactions energy: -375.852 where: short stacking energy: -140.955 Base-Backbone interact. energy: -0.418 local terms energy: -142.621626 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -500.445150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.445150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.846365 (E_RNA) where: Base-Base interactions energy: -371.594 where: short stacking energy: -137.616 Base-Backbone interact. energy: -1.375 local terms energy: -129.771001 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -472.050914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.050914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.755516 (E_RNA) where: Base-Base interactions energy: -360.514 where: short stacking energy: -126.087 Base-Backbone interact. energy: 1.181 local terms energy: -120.422246 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: 7.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -405.302125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.302125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.794769 (E_RNA) where: Base-Base interactions energy: -303.317 where: short stacking energy: -102.954 Base-Backbone interact. energy: -0.386 local terms energy: -109.788234 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -28.120 Dist. restrs. and SS energy: 7.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -379.442607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.442607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.128191 (E_RNA) where: Base-Base interactions energy: -281.462 where: short stacking energy: -106.178 Base-Backbone interact. energy: 1.064 local terms energy: -106.730541 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -26.553 Dist. restrs. and SS energy: 7.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -575.644552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.644552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.095126 (E_RNA) where: Base-Base interactions energy: -414.960 where: short stacking energy: -153.932 Base-Backbone interact. energy: -0.689 local terms energy: -160.446156 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -585.872182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.872182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.947657 (E_RNA) where: Base-Base interactions energy: -427.449 where: short stacking energy: -161.190 Base-Backbone interact. energy: -0.001 local terms energy: -158.497690 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -541.723637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.723637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.088177 (E_RNA) where: Base-Base interactions energy: -409.121 where: short stacking energy: -150.626 Base-Backbone interact. energy: 4.988 local terms energy: -137.955517 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -531.180661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.180661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.219251 (E_RNA) where: Base-Base interactions energy: -402.261 where: short stacking energy: -148.210 Base-Backbone interact. energy: -0.027 local terms energy: -129.931709 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -36.605 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: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -522.787877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.787877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.460178 (E_RNA) where: Base-Base interactions energy: -377.196 where: short stacking energy: -133.749 Base-Backbone interact. energy: -0.162 local terms energy: -146.102765 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -512.012443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.012443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.495715 (E_RNA) where: Base-Base interactions energy: -370.800 where: short stacking energy: -140.822 Base-Backbone interact. energy: 2.080 local terms energy: -147.776643 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -483.630531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.630531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.619291 (E_RNA) where: Base-Base interactions energy: -350.420 where: short stacking energy: -132.742 Base-Backbone interact. energy: -0.390 local terms energy: -136.809661 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -37.952 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: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -489.029216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.029216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.941930 (E_RNA) where: Base-Base interactions energy: -358.575 where: short stacking energy: -131.532 Base-Backbone interact. energy: -0.870 local terms energy: -132.497458 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -380.244822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.244822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.597372 (E_RNA) where: Base-Base interactions energy: -279.538 where: short stacking energy: -90.436 Base-Backbone interact. energy: 0.383 local terms energy: -114.174291 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -22.653 Dist. restrs. and SS energy: 12.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -392.598910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.598910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.906771 (E_RNA) where: Base-Base interactions energy: -288.968 where: short stacking energy: -102.582 Base-Backbone interact. energy: -1.311 local terms energy: -111.761454 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: 9.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -568.832264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.832264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.985308 (E_RNA) where: Base-Base interactions energy: -410.625 where: short stacking energy: -156.176 Base-Backbone interact. energy: -0.418 local terms energy: -157.942872 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -43.135 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -574.121937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.121937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.480697 (E_RNA) where: Base-Base interactions energy: -413.555 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.122 local terms energy: -160.804356 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -49.206 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: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -541.139164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.139164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.015324 (E_RNA) where: Base-Base interactions energy: -400.662 where: short stacking energy: -142.724 Base-Backbone interact. energy: -0.308 local terms energy: -141.044927 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -36.924 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: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -532.149762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.149762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.212727 (E_RNA) where: Base-Base interactions energy: -383.931 where: short stacking energy: -136.777 Base-Backbone interact. energy: -0.017 local terms energy: -149.264275 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -528.519257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.519257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.960172 (E_RNA) where: Base-Base interactions energy: -391.109 where: short stacking energy: -145.844 Base-Backbone interact. energy: -0.966 local terms energy: -140.885698 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 4.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -507.384210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.384210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.648339 (E_RNA) where: Base-Base interactions energy: -383.404 where: short stacking energy: -141.177 Base-Backbone interact. energy: -0.864 local terms energy: -125.380668 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -498.674840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.674840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.961695 (E_RNA) where: Base-Base interactions energy: -380.477 where: short stacking energy: -131.823 Base-Backbone interact. energy: 1.565 local terms energy: -121.049969 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -32.909 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: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -488.701337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.701337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.971512 (E_RNA) where: Base-Base interactions energy: -372.328 where: short stacking energy: -135.021 Base-Backbone interact. energy: 1.182 local terms energy: -120.826002 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -380.550845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.550845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.125710 (E_RNA) where: Base-Base interactions energy: -270.036 where: short stacking energy: -95.277 Base-Backbone interact. energy: -0.163 local terms energy: -115.926325 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -392.097270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.097270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.895564 (E_RNA) where: Base-Base interactions energy: -291.514 where: short stacking energy: -111.503 Base-Backbone interact. energy: 3.162 local terms energy: -115.543210 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -26.406 Dist. restrs. and SS energy: 11.798 (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: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -575.873491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.873491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.040566 (E_RNA) where: Base-Base interactions energy: -422.206 where: short stacking energy: -158.602 Base-Backbone interact. energy: -0.619 local terms energy: -153.214703 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -591.078266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.078266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.292980 (E_RNA) where: Base-Base interactions energy: -432.704 where: short stacking energy: -166.911 Base-Backbone interact. energy: -0.001 local terms energy: -158.588035 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -549.128700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.128700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.380976 (E_RNA) where: Base-Base interactions energy: -405.097 where: short stacking energy: -147.410 Base-Backbone interact. energy: 1.450 local terms energy: -146.734751 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -528.956272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.956272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.599762 (E_RNA) where: Base-Base interactions energy: -386.640 where: short stacking energy: -141.882 Base-Backbone interact. energy: 1.581 local terms energy: -146.540787 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 2.643 (S_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: 106 Temperature: 1.100000 Total energy: -528.087021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.087021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.081326 (E_RNA) where: Base-Base interactions energy: -385.841 where: short stacking energy: -137.570 Base-Backbone interact. energy: -0.742 local terms energy: -142.498621 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -520.079237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.079237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.672815 (E_RNA) where: Base-Base interactions energy: -384.593 where: short stacking energy: -136.955 Base-Backbone interact. energy: -0.306 local terms energy: -135.773536 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -40.087 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: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -488.716472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.716472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.042004 (E_RNA) where: Base-Base interactions energy: -371.462 where: short stacking energy: -129.780 Base-Backbone interact. energy: -0.757 local terms energy: -119.999450 where: bonds (distance) C4'-P energy: -9.201 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -488.335159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.335159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.101824 (E_RNA) where: Base-Base interactions energy: -354.901 where: short stacking energy: -120.640 Base-Backbone interact. energy: 4.292 local terms energy: -138.493190 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -396.183929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.183929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.336054 (E_RNA) where: Base-Base interactions energy: -312.354 where: short stacking energy: -113.318 Base-Backbone interact. energy: 2.270 local terms energy: -94.252851 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 8.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -388.129301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.129301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.214279 (E_RNA) where: Base-Base interactions energy: -287.451 where: short stacking energy: -101.859 Base-Backbone interact. energy: 1.532 local terms energy: -109.295709 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 7.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -584.319664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.319664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.430498 (E_RNA) where: Base-Base interactions energy: -426.318 where: short stacking energy: -159.091 Base-Backbone interact. energy: -0.331 local terms energy: -157.780879 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -45.122 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: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -584.393625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.393625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.529008 (E_RNA) where: Base-Base interactions energy: -427.295 where: short stacking energy: -164.507 Base-Backbone interact. energy: -0.001 local terms energy: -157.233596 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -48.841 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: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -541.060267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.060267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.232026 (E_RNA) where: Base-Base interactions energy: -398.825 where: short stacking energy: -149.267 Base-Backbone interact. energy: 0.974 local terms energy: -144.381534 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -534.034643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.034643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.262723 (E_RNA) where: Base-Base interactions energy: -389.818 where: short stacking energy: -142.963 Base-Backbone interact. energy: 1.287 local terms energy: -145.731054 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -528.535196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.535196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.124380 (E_RNA) where: Base-Base interactions energy: -393.554 where: short stacking energy: -136.293 Base-Backbone interact. energy: -1.454 local terms energy: -134.116813 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -503.632790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.632790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.415639 (E_RNA) where: Base-Base interactions energy: -374.650 where: short stacking energy: -134.766 Base-Backbone interact. energy: 1.783 local terms energy: -131.881695 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 0.783 (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: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -512.785981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.785981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.425210 (E_RNA) where: Base-Base interactions energy: -375.197 where: short stacking energy: -137.462 Base-Backbone interact. energy: -0.362 local terms energy: -139.866837 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -492.441362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.441362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.564507 (E_RNA) where: Base-Base interactions energy: -366.183 where: short stacking energy: -129.764 Base-Backbone interact. energy: -0.100 local terms energy: -127.281533 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -421.251799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.251799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.718872 (E_RNA) where: Base-Base interactions energy: -317.797 where: short stacking energy: -114.888 Base-Backbone interact. energy: 4.436 local terms energy: -118.358056 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 10.467 (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: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -371.593673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.593673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.905005 (E_RNA) where: Base-Base interactions energy: -264.092 where: short stacking energy: -98.660 Base-Backbone interact. energy: 0.216 local terms energy: -123.028355 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -27.264 Dist. restrs. and SS energy: 15.311 (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: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -598.279501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.279501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.291744 (E_RNA) where: Base-Base interactions energy: -437.066 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.001 local terms energy: -161.224762 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.012 (S_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: -579.202538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.202538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.305246 (E_RNA) where: Base-Base interactions energy: -427.700 where: short stacking energy: -160.992 Base-Backbone interact. energy: -0.625 local terms energy: -150.980356 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -44.492 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -545.038594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.038594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.660620 (E_RNA) where: Base-Base interactions energy: -384.254 where: short stacking energy: -141.484 Base-Backbone interact. energy: 1.830 local terms energy: -163.236094 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -42.375 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: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -532.053117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.053117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.171432 (E_RNA) where: Base-Base interactions energy: -384.971 where: short stacking energy: -138.307 Base-Backbone interact. energy: -0.608 local terms energy: -147.592236 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -39.042 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: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -531.913579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.913579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.828597 (E_RNA) where: Base-Base interactions energy: -392.332 where: short stacking energy: -146.001 Base-Backbone interact. energy: 0.840 local terms energy: -141.336802 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -40.227 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: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -513.595837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.595837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.604271 (E_RNA) where: Base-Base interactions energy: -377.915 where: short stacking energy: -134.746 Base-Backbone interact. energy: 0.241 local terms energy: -137.930610 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -504.034498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.034498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.607616 (E_RNA) where: Base-Base interactions energy: -367.250 where: short stacking energy: -133.818 Base-Backbone interact. energy: 0.663 local terms energy: -140.020610 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -512.388719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.388719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.062909 (E_RNA) where: Base-Base interactions energy: -383.299 where: short stacking energy: -144.249 Base-Backbone interact. energy: 1.612 local terms energy: -132.376358 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -41.982 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -433.569260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.569260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.613852 (E_RNA) where: Base-Base interactions energy: -327.028 where: short stacking energy: -116.859 Base-Backbone interact. energy: -1.155 local terms energy: -113.430470 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -30.077 Dist. restrs. and SS energy: 8.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -365.760970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.760970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.643614 (E_RNA) where: Base-Base interactions energy: -297.974 where: short stacking energy: -94.094 Base-Backbone interact. energy: 9.247 local terms energy: -90.916651 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -22.900 Dist. restrs. and SS energy: 13.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -592.003134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.003134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.603272 (E_RNA) where: Base-Base interactions energy: -424.203 where: short stacking energy: -170.124 Base-Backbone interact. energy: -0.000 local terms energy: -168.399896 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -50.325 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: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -572.736041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.736041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.847638 (E_RNA) where: Base-Base interactions energy: -416.891 where: short stacking energy: -160.572 Base-Backbone interact. energy: -0.392 local terms energy: -155.565155 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -546.751980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.751980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.581010 (E_RNA) where: Base-Base interactions energy: -395.307 where: short stacking energy: -152.157 Base-Backbone interact. energy: -0.363 local terms energy: -151.910177 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -538.889918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.889918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.336095 (E_RNA) where: Base-Base interactions energy: -395.735 where: short stacking energy: -143.457 Base-Backbone interact. energy: 0.075 local terms energy: -146.675878 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -519.016413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.016413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.677773 (E_RNA) where: Base-Base interactions energy: -377.094 where: short stacking energy: -134.161 Base-Backbone interact. energy: -0.425 local terms energy: -143.158273 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -514.375026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.375026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.980815 (E_RNA) where: Base-Base interactions energy: -392.100 where: short stacking energy: -149.133 Base-Backbone interact. energy: 5.130 local terms energy: -130.010667 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -495.521766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.521766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.606711 (E_RNA) where: Base-Base interactions energy: -370.771 where: short stacking energy: -133.792 Base-Backbone interact. energy: 0.046 local terms energy: -127.881039 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -508.524234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.524234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.872729 (E_RNA) where: Base-Base interactions energy: -367.663 where: short stacking energy: -127.041 Base-Backbone interact. energy: -0.264 local terms energy: -140.945518 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -37.304 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: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -414.223049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.223049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.435830 (E_RNA) where: Base-Base interactions energy: -310.468 where: short stacking energy: -106.368 Base-Backbone interact. energy: -0.070 local terms energy: -110.898460 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -11.187 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 7.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -362.491003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.491003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.804253 (E_RNA) where: Base-Base interactions energy: -262.977 where: short stacking energy: -91.321 Base-Backbone interact. energy: 5.108 local terms energy: -114.934385 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -24.768 Dist. restrs. and SS energy: 10.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -598.582810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.582810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.641954 (E_RNA) where: Base-Base interactions energy: -426.447 where: short stacking energy: -163.128 Base-Backbone interact. energy: -0.000 local terms energy: -172.194843 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -563.257258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.257258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.399525 (E_RNA) where: Base-Base interactions energy: -405.049 where: short stacking energy: -150.656 Base-Backbone interact. energy: -0.160 local terms energy: -158.191156 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -43.663 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -540.531145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.531145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.372877 (E_RNA) where: Base-Base interactions energy: -399.335 where: short stacking energy: -144.035 Base-Backbone interact. energy: -0.647 local terms energy: -141.390543 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -533.592234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.592234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.859554 (E_RNA) where: Base-Base interactions energy: -389.645 where: short stacking energy: -138.249 Base-Backbone interact. energy: 3.786 local terms energy: -147.999698 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -40.818 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: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -529.930952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.930952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.721155 (E_RNA) where: Base-Base interactions energy: -400.590 where: short stacking energy: -145.790 Base-Backbone interact. energy: 1.217 local terms energy: -135.348816 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 4.790 (S_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: 110 Temperature: 1.150000 Total energy: -517.390040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.390040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.399678 (E_RNA) where: Base-Base interactions energy: -375.291 where: short stacking energy: -140.843 Base-Backbone interact. energy: 0.120 local terms energy: -143.228652 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -498.987702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.987702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.133258 (E_RNA) where: Base-Base interactions energy: -370.991 where: short stacking energy: -135.985 Base-Backbone interact. energy: -0.326 local terms energy: -131.816448 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -501.791569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.791569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.642292 (E_RNA) where: Base-Base interactions energy: -368.743 where: short stacking energy: -136.062 Base-Backbone interact. energy: -0.559 local terms energy: -136.339763 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -424.390230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.390230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.209822 (E_RNA) where: Base-Base interactions energy: -310.437 where: short stacking energy: -106.472 Base-Backbone interact. energy: -0.103 local terms energy: -122.669705 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -31.365 Dist. restrs. and SS energy: 8.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -412.564162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.564162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.661419 (E_RNA) where: Base-Base interactions energy: -301.821 where: short stacking energy: -96.145 Base-Backbone interact. energy: -0.084 local terms energy: -114.756074 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -27.941 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -590.359756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.359756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.556411 (E_RNA) where: Base-Base interactions energy: -430.636 where: short stacking energy: -164.262 Base-Backbone interact. energy: -0.001 local terms energy: -159.919880 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -50.225 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: 111 Temperature: 0.950000 Total energy: -563.914702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.914702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.144499 (E_RNA) where: Base-Base interactions energy: -419.451 where: short stacking energy: -155.650 Base-Backbone interact. energy: -0.353 local terms energy: -144.340687 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -546.982002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.982002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.981107 (E_RNA) where: Base-Base interactions energy: -399.835 where: short stacking energy: -148.226 Base-Backbone interact. energy: 1.302 local terms energy: -149.447662 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -42.930 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -530.779695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.779695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.684150 (E_RNA) where: Base-Base interactions energy: -393.627 where: short stacking energy: -141.839 Base-Backbone interact. energy: -0.226 local terms energy: -137.831208 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -37.739 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: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -539.401402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.401402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.714511 (E_RNA) where: Base-Base interactions energy: -398.871 where: short stacking energy: -148.430 Base-Backbone interact. energy: -0.746 local terms energy: -140.097696 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -38.911 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: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -523.926329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.926329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.663302 (E_RNA) where: Base-Base interactions energy: -380.663 where: short stacking energy: -139.550 Base-Backbone interact. energy: 0.636 local terms energy: -146.636644 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -501.133674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.133674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.824342 (E_RNA) where: Base-Base interactions energy: -373.114 where: short stacking energy: -136.211 Base-Backbone interact. energy: 1.705 local terms energy: -131.415511 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -505.166884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.166884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.762523 (E_RNA) where: Base-Base interactions energy: -371.168 where: short stacking energy: -134.790 Base-Backbone interact. energy: -0.199 local terms energy: -136.395945 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -406.490090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.490090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.846989 (E_RNA) where: Base-Base interactions energy: -310.098 where: short stacking energy: -103.800 Base-Backbone interact. energy: -0.315 local terms energy: -107.434239 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 11.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -452.276771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.276771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.164621 (E_RNA) where: Base-Base interactions energy: -345.668 where: short stacking energy: -115.634 Base-Backbone interact. energy: -0.172 local terms energy: -113.324841 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -29.761 Dist. restrs. and SS energy: 6.888 (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: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -593.069882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.069882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.433784 (E_RNA) where: Base-Base interactions energy: -425.224 where: short stacking energy: -164.263 Base-Backbone interact. energy: -0.001 local terms energy: -168.208723 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -50.928 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: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -572.164045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.164045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.543235 (E_RNA) where: Base-Base interactions energy: -424.153 where: short stacking energy: -159.685 Base-Backbone interact. energy: -0.315 local terms energy: -148.075092 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -44.373 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: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -539.593576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.593576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.650655 (E_RNA) where: Base-Base interactions energy: -401.756 where: short stacking energy: -144.873 Base-Backbone interact. energy: 0.144 local terms energy: -141.038254 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -42.996 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: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -534.593103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.593103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.261174 (E_RNA) where: Base-Base interactions energy: -402.712 where: short stacking energy: -150.914 Base-Backbone interact. energy: 1.456 local terms energy: -134.004590 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -521.002092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.002092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.930384 (E_RNA) where: Base-Base interactions energy: -380.125 where: short stacking energy: -138.063 Base-Backbone interact. energy: 1.575 local terms energy: -144.380148 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -509.933702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.933702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.062123 (E_RNA) where: Base-Base interactions energy: -384.119 where: short stacking energy: -143.008 Base-Backbone interact. energy: 1.889 local terms energy: -129.832517 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -508.895622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.895622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.983715 (E_RNA) where: Base-Base interactions energy: -368.278 where: short stacking energy: -133.166 Base-Backbone interact. energy: -0.568 local terms energy: -142.137946 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -40.838 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: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -497.046199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.046199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.307520 (E_RNA) where: Base-Base interactions energy: -377.573 where: short stacking energy: -145.050 Base-Backbone interact. energy: 1.223 local terms energy: -122.958076 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -445.069189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.069189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.212675 (E_RNA) where: Base-Base interactions energy: -333.818 where: short stacking energy: -116.293 Base-Backbone interact. energy: -0.591 local terms energy: -117.803918 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -10.610 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 7.143 (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: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -374.209502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.209502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.514083 (E_RNA) where: Base-Base interactions energy: -290.685 where: short stacking energy: -108.474 Base-Backbone interact. energy: -0.139 local terms energy: -97.690125 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -30.601 Dist. restrs. and SS energy: 14.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -596.278189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.278189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.341519 (E_RNA) where: Base-Base interactions energy: -428.162 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.000 local terms energy: -168.179046 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -571.021132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.021132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.184782 (E_RNA) where: Base-Base interactions energy: -416.682 where: short stacking energy: -155.231 Base-Backbone interact. energy: -0.251 local terms energy: -154.251122 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -46.822 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: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -539.184614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.184614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.409056 (E_RNA) where: Base-Base interactions energy: -390.970 where: short stacking energy: -138.437 Base-Backbone interact. energy: -0.500 local terms energy: -150.939207 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -527.090711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.090711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.457643 (E_RNA) where: Base-Base interactions energy: -381.263 where: short stacking energy: -135.397 Base-Backbone interact. energy: -1.945 local terms energy: -147.250004 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -525.577596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.577596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.779475 (E_RNA) where: Base-Base interactions energy: -386.832 where: short stacking energy: -139.557 Base-Backbone interact. energy: 2.038 local terms energy: -142.984755 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -41.823 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: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -506.919289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.919289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.787555 (E_RNA) where: Base-Base interactions energy: -384.684 where: short stacking energy: -143.038 Base-Backbone interact. energy: -0.394 local terms energy: -125.709517 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -513.649188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.649188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.203884 (E_RNA) where: Base-Base interactions energy: -380.726 where: short stacking energy: -144.465 Base-Backbone interact. energy: 0.909 local terms energy: -135.159476 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -491.900436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.900436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.769802 (E_RNA) where: Base-Base interactions energy: -370.411 where: short stacking energy: -133.431 Base-Backbone interact. energy: 3.213 local terms energy: -126.571160 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -432.216122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.216122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.088001 (E_RNA) where: Base-Base interactions energy: -314.729 where: short stacking energy: -112.045 Base-Backbone interact. energy: -0.232 local terms energy: -122.126664 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -31.913 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -382.085828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.085828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.395156 (E_RNA) where: Base-Base interactions energy: -284.422 where: short stacking energy: -107.245 Base-Backbone interact. energy: 1.451 local terms energy: -112.423394 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -27.462 Dist. restrs. and SS energy: 13.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -589.633046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.633046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.803221 (E_RNA) where: Base-Base interactions energy: -437.686 where: short stacking energy: -167.350 Base-Backbone interact. energy: -0.001 local terms energy: -152.116561 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -47.408 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: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -570.574817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.574817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.693218 (E_RNA) where: Base-Base interactions energy: -423.243 where: short stacking energy: -159.552 Base-Backbone interact. energy: -0.239 local terms energy: -147.211393 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -538.107528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.107528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.086611 (E_RNA) where: Base-Base interactions energy: -392.795 where: short stacking energy: -145.401 Base-Backbone interact. energy: 0.049 local terms energy: -147.340703 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -539.958461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.958461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.361681 (E_RNA) where: Base-Base interactions energy: -393.415 where: short stacking energy: -143.229 Base-Backbone interact. energy: 0.619 local terms energy: -148.565479 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -526.118684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.118684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.979286 (E_RNA) where: Base-Base interactions energy: -379.284 where: short stacking energy: -139.632 Base-Backbone interact. energy: -0.416 local terms energy: -148.279120 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -523.557383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.557383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.952981 (E_RNA) where: Base-Base interactions energy: -385.377 where: short stacking energy: -145.199 Base-Backbone interact. energy: -0.921 local terms energy: -139.654950 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -41.215 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: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -512.249819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.249819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.170862 (E_RNA) where: Base-Base interactions energy: -383.409 where: short stacking energy: -146.118 Base-Backbone interact. energy: 1.443 local terms energy: -132.205218 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -39.272 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: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -481.565970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.565970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.128372 (E_RNA) where: Base-Base interactions energy: -359.924 where: short stacking energy: -138.790 Base-Backbone interact. energy: 0.044 local terms energy: -124.248420 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -435.087731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.087731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.728145 (E_RNA) where: Base-Base interactions energy: -341.088 where: short stacking energy: -125.173 Base-Backbone interact. energy: -0.359 local terms energy: -109.281328 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -29.695 Dist. restrs. and SS energy: 15.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -356.455097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.455097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.081680 (E_RNA) where: Base-Base interactions energy: -268.903 where: short stacking energy: -92.392 Base-Backbone interact. energy: -0.043 local terms energy: -99.136030 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: 11.627 (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: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -591.787653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.787653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.991866 (E_RNA) where: Base-Base interactions energy: -428.081 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.001 local terms energy: -163.910193 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -51.376 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: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -546.281705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.281705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.474017 (E_RNA) where: Base-Base interactions energy: -404.966 where: short stacking energy: -144.935 Base-Backbone interact. energy: 0.408 local terms energy: -143.915911 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -559.066963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.066963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.377851 (E_RNA) where: Base-Base interactions energy: -408.443 where: short stacking energy: -152.038 Base-Backbone interact. energy: -0.272 local terms energy: -150.663196 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -534.093374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.093374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.575932 (E_RNA) where: Base-Base interactions energy: -392.451 where: short stacking energy: -146.170 Base-Backbone interact. energy: -0.100 local terms energy: -143.024969 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -521.874157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.874157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.026511 (E_RNA) where: Base-Base interactions energy: -390.271 where: short stacking energy: -146.543 Base-Backbone interact. energy: -0.456 local terms energy: -132.299537 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -505.161451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.161451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.098150 (E_RNA) where: Base-Base interactions energy: -372.302 where: short stacking energy: -134.109 Base-Backbone interact. energy: 0.081 local terms energy: -134.877853 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -515.070902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.070902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.743848 (E_RNA) where: Base-Base interactions energy: -381.915 where: short stacking energy: -139.341 Base-Backbone interact. energy: 0.349 local terms energy: -134.177911 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -39.778 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: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -499.369134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.369134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.103346 (E_RNA) where: Base-Base interactions energy: -377.609 where: short stacking energy: -149.293 Base-Backbone interact. energy: -0.607 local terms energy: -122.887768 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -440.323301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.323301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.531930 (E_RNA) where: Base-Base interactions energy: -324.914 where: short stacking energy: -115.759 Base-Backbone interact. energy: -0.248 local terms energy: -119.369538 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -31.596 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -387.677467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.677467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.731013 (E_RNA) where: Base-Base interactions energy: -297.313 where: short stacking energy: -95.442 Base-Backbone interact. energy: 1.278 local terms energy: -99.695704 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -26.790 Dist. restrs. and SS energy: 8.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -587.396754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.396754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.515531 (E_RNA) where: Base-Base interactions energy: -427.340 where: short stacking energy: -164.077 Base-Backbone interact. energy: -0.280 local terms energy: -159.895998 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -549.479142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.479142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.704842 (E_RNA) where: Base-Base interactions energy: -406.043 where: short stacking energy: -145.808 Base-Backbone interact. energy: -0.358 local terms energy: -146.304165 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -566.131833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.131833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.995093 (E_RNA) where: Base-Base interactions energy: -410.439 where: short stacking energy: -150.637 Base-Backbone interact. energy: -0.290 local terms energy: -156.266717 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -523.883686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.883686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.329352 (E_RNA) where: Base-Base interactions energy: -390.903 where: short stacking energy: -145.802 Base-Backbone interact. energy: 0.361 local terms energy: -134.787522 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -40.693 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -518.778967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.778967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.924249 (E_RNA) where: Base-Base interactions energy: -389.644 where: short stacking energy: -139.685 Base-Backbone interact. energy: 3.057 local terms energy: -133.337082 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -35.612 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -515.221699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.221699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.810971 (E_RNA) where: Base-Base interactions energy: -383.751 where: short stacking energy: -141.348 Base-Backbone interact. energy: -0.399 local terms energy: -131.661670 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -509.207323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.207323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.325109 (E_RNA) where: Base-Base interactions energy: -389.052 where: short stacking energy: -137.830 Base-Backbone interact. energy: 5.354 local terms energy: -126.627204 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -496.662274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.662274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.019696 (E_RNA) where: Base-Base interactions energy: -382.525 where: short stacking energy: -138.721 Base-Backbone interact. energy: 5.686 local terms energy: -122.180409 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -36.763 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: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -443.179135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.179135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.502282 (E_RNA) where: Base-Base interactions energy: -331.267 where: short stacking energy: -122.481 Base-Backbone interact. energy: -0.472 local terms energy: -117.762499 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -11.168 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -33.302 Dist. restrs. and SS energy: 6.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -381.210883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.210883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.967608 (E_RNA) where: Base-Base interactions energy: -292.796 where: short stacking energy: -99.199 Base-Backbone interact. energy: -1.197 local terms energy: -96.974831 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -10.364 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -30.486 Dist. restrs. and SS energy: 9.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -587.495059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.495059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.897106 (E_RNA) where: Base-Base interactions energy: -426.042 where: short stacking energy: -164.815 Base-Backbone interact. energy: -0.000 local terms energy: -161.939796 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -572.443894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.443894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.845287 (E_RNA) where: Base-Base interactions energy: -421.337 where: short stacking energy: -158.530 Base-Backbone interact. energy: -0.339 local terms energy: -151.169830 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -47.883 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: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -536.745849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.745849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.594043 (E_RNA) where: Base-Base interactions energy: -395.299 where: short stacking energy: -145.121 Base-Backbone interact. energy: 2.729 local terms energy: -147.024264 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -41.807 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -533.798338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.798338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.550841 (E_RNA) where: Base-Base interactions energy: -392.037 where: short stacking energy: -145.204 Base-Backbone interact. energy: -0.235 local terms energy: -144.279600 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -41.310 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -524.419272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.419272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.164826 (E_RNA) where: Base-Base interactions energy: -381.527 where: short stacking energy: -136.888 Base-Backbone interact. energy: -0.820 local terms energy: -142.817371 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -41.750 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: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -521.683081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.683081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.587016 (E_RNA) where: Base-Base interactions energy: -379.717 where: short stacking energy: -140.039 Base-Backbone interact. energy: -0.467 local terms energy: -143.402718 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -513.017166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.017166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.243432 (E_RNA) where: Base-Base interactions energy: -382.183 where: short stacking energy: -140.720 Base-Backbone interact. energy: 1.342 local terms energy: -133.402525 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -460.887491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.887491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.912776 (E_RNA) where: Base-Base interactions energy: -345.001 where: short stacking energy: -126.100 Base-Backbone interact. energy: 0.990 local terms energy: -123.901919 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -32.302 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -483.944868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.944868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.671025 (E_RNA) where: Base-Base interactions energy: -376.424 where: short stacking energy: -136.152 Base-Backbone interact. energy: 2.080 local terms energy: -110.326953 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -33.535 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: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -349.514339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.514339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.077118 (E_RNA) where: Base-Base interactions energy: -262.571 where: short stacking energy: -91.501 Base-Backbone interact. energy: 1.011 local terms energy: -97.517066 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -22.240 Dist. restrs. and SS energy: 9.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -592.137143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.137143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.292185 (E_RNA) where: Base-Base interactions energy: -435.912 where: short stacking energy: -166.716 Base-Backbone interact. energy: -0.001 local terms energy: -156.379612 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -51.149 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: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -574.151176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.151176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.781466 (E_RNA) where: Base-Base interactions energy: -416.134 where: short stacking energy: -155.353 Base-Backbone interact. energy: -0.393 local terms energy: -158.254274 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -46.393 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: 118 Temperature: 1.000000 Total energy: -537.807918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.807918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.601214 (E_RNA) where: Base-Base interactions energy: -390.572 where: short stacking energy: -141.998 Base-Backbone interact. energy: 1.482 local terms energy: -149.511485 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -552.574420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.574420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.161874 (E_RNA) where: Base-Base interactions energy: -405.217 where: short stacking energy: -146.322 Base-Backbone interact. energy: -0.292 local terms energy: -147.653779 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -39.225 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: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -529.737544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.737544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.638588 (E_RNA) where: Base-Base interactions energy: -400.386 where: short stacking energy: -155.030 Base-Backbone interact. energy: 3.622 local terms energy: -133.874175 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -40.527 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: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -507.435306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.435306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.616246 (E_RNA) where: Base-Base interactions energy: -371.113 where: short stacking energy: -139.532 Base-Backbone interact. energy: 0.397 local terms energy: -140.899969 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -480.902038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.902038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.719203 (E_RNA) where: Base-Base interactions energy: -356.151 where: short stacking energy: -107.487 Base-Backbone interact. energy: -0.088 local terms energy: -130.480121 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -34.522 Dist. restrs. and SS energy: 5.817 (S_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: -488.987122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.987122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.377534 (E_RNA) where: Base-Base interactions energy: -375.375 where: short stacking energy: -131.084 Base-Backbone interact. energy: -0.068 local terms energy: -115.934191 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -478.959706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.959706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.563039 (E_RNA) where: Base-Base interactions energy: -350.481 where: short stacking energy: -136.346 Base-Backbone interact. energy: 4.783 local terms energy: -136.864734 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -35.530 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: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -352.845591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.845591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.932945 (E_RNA) where: Base-Base interactions energy: -281.892 where: short stacking energy: -100.856 Base-Backbone interact. energy: -1.647 local terms energy: -92.393935 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -23.005 Dist. restrs. and SS energy: 23.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -590.098014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.098014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.333461 (E_RNA) where: Base-Base interactions energy: -434.549 where: short stacking energy: -170.645 Base-Backbone interact. energy: -0.001 local terms energy: -155.783536 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -570.485506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.485506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.822626 (E_RNA) where: Base-Base interactions energy: -411.789 where: short stacking energy: -157.906 Base-Backbone interact. energy: -1.019 local terms energy: -158.089395 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -545.562045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.562045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.219083 (E_RNA) where: Base-Base interactions energy: -396.142 where: short stacking energy: -142.246 Base-Backbone interact. energy: -1.232 local terms energy: -148.845144 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -43.357 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: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -541.287425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.287425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.011510 (E_RNA) where: Base-Base interactions energy: -396.061 where: short stacking energy: -150.311 Base-Backbone interact. energy: -1.212 local terms energy: -144.738994 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -41.570 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: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -515.746718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.746718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.985210 (E_RNA) where: Base-Base interactions energy: -372.138 where: short stacking energy: -139.314 Base-Backbone interact. energy: 0.015 local terms energy: -144.862224 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -519.430420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.430420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.374963 (E_RNA) where: Base-Base interactions energy: -385.199 where: short stacking energy: -142.112 Base-Backbone interact. energy: -0.827 local terms energy: -137.349190 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -466.071057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.071057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.220074 (E_RNA) where: Base-Base interactions energy: -352.035 where: short stacking energy: -117.135 Base-Backbone interact. energy: 0.630 local terms energy: -117.815207 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 3.149 (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: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -476.139232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.139232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.630499 (E_RNA) where: Base-Base interactions energy: -361.196 where: short stacking energy: -124.572 Base-Backbone interact. energy: 3.012 local terms energy: -119.446326 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -482.519544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.519544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.737763 (E_RNA) where: Base-Base interactions energy: -363.038 where: short stacking energy: -132.714 Base-Backbone interact. energy: 0.357 local terms energy: -121.056311 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -343.139774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.139774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.197101 (E_RNA) where: Base-Base interactions energy: -265.073 where: short stacking energy: -89.531 Base-Backbone interact. energy: -1.147 local terms energy: -95.976865 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -23.869 Dist. restrs. and SS energy: 19.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -598.000528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.000528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.296098 (E_RNA) where: Base-Base interactions energy: -437.657 where: short stacking energy: -170.231 Base-Backbone interact. energy: -0.001 local terms energy: -160.638332 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -48.583 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: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -577.336180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.336180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.646054 (E_RNA) where: Base-Base interactions energy: -429.923 where: short stacking energy: -157.248 Base-Backbone interact. energy: -0.570 local terms energy: -147.152918 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -44.368 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: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -547.342488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.342488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.319835 (E_RNA) where: Base-Base interactions energy: -395.798 where: short stacking energy: -151.720 Base-Backbone interact. energy: -0.807 local terms energy: -151.714133 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -535.260733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.260733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.971503 (E_RNA) where: Base-Base interactions energy: -392.272 where: short stacking energy: -143.524 Base-Backbone interact. energy: 0.764 local terms energy: -146.462888 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -37.376 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: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -516.537115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.537115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.093011 (E_RNA) where: Base-Base interactions energy: -381.014 where: short stacking energy: -134.995 Base-Backbone interact. energy: 4.865 local terms energy: -141.943679 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -510.763589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.763589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.761313 (E_RNA) where: Base-Base interactions energy: -379.288 where: short stacking energy: -138.137 Base-Backbone interact. energy: -0.123 local terms energy: -134.350494 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -506.616457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.616457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.980769 (E_RNA) where: Base-Base interactions energy: -367.244 where: short stacking energy: -140.192 Base-Backbone interact. energy: -0.951 local terms energy: -141.785609 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 3.364 (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: 120 Temperature: 1.250000 Total energy: -452.900548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.900548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.561619 (E_RNA) where: Base-Base interactions energy: -349.848 where: short stacking energy: -109.956 Base-Backbone interact. energy: -0.114 local terms energy: -111.600088 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -32.617 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: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -485.677109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.677109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.962522 (E_RNA) where: Base-Base interactions energy: -358.547 where: short stacking energy: -127.252 Base-Backbone interact. energy: -0.461 local terms energy: -128.954516 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -369.433252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.433252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.721146 (E_RNA) where: Base-Base interactions energy: -278.904 where: short stacking energy: -103.126 Base-Backbone interact. energy: -2.086 local terms energy: -103.731836 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -25.991 Dist. restrs. and SS energy: 15.288 (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: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -591.401521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.401521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.790452 (E_RNA) where: Base-Base interactions energy: -434.932 where: short stacking energy: -163.769 Base-Backbone interact. energy: -0.001 local terms energy: -156.857963 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -51.590 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: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -569.746060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.746060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.852189 (E_RNA) where: Base-Base interactions energy: -419.550 where: short stacking energy: -155.821 Base-Backbone interact. energy: -0.322 local terms energy: -149.980711 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -44.333 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: 121 Temperature: 1.000000 Total energy: -548.545845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.545845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.321435 (E_RNA) where: Base-Base interactions energy: -395.963 where: short stacking energy: -145.431 Base-Backbone interact. energy: -1.524 local terms energy: -151.834138 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -536.557563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.557563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.986853 (E_RNA) where: Base-Base interactions energy: -398.783 where: short stacking energy: -147.858 Base-Backbone interact. energy: -0.751 local terms energy: -137.452631 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -540.202762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.202762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.101649 (E_RNA) where: Base-Base interactions energy: -400.909 where: short stacking energy: -142.930 Base-Backbone interact. energy: 0.999 local terms energy: -141.190835 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -42.415 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: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -517.301588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.301588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.846961 (E_RNA) where: Base-Base interactions energy: -368.701 where: short stacking energy: -136.670 Base-Backbone interact. energy: -0.511 local terms energy: -150.634315 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -500.860062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.860062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.580388 (E_RNA) where: Base-Base interactions energy: -371.280 where: short stacking energy: -140.027 Base-Backbone interact. energy: -0.095 local terms energy: -134.205363 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -517.433200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.433200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.647326 (E_RNA) where: Base-Base interactions energy: -374.871 where: short stacking energy: -134.167 Base-Backbone interact. energy: -0.170 local terms energy: -143.607042 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -435.854315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.854315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.466880 (E_RNA) where: Base-Base interactions energy: -341.121 where: short stacking energy: -113.353 Base-Backbone interact. energy: -1.131 local terms energy: -96.214516 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -11.268 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -30.671 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -398.033205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.033205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.614275 (E_RNA) where: Base-Base interactions energy: -282.016 where: short stacking energy: -98.425 Base-Backbone interact. energy: -0.543 local terms energy: -131.055121 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -31.744 Dist. restrs. and SS energy: 15.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -587.139819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.139819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.246738 (E_RNA) where: Base-Base interactions energy: -433.524 where: short stacking energy: -167.533 Base-Backbone interact. energy: -0.001 local terms energy: -153.722280 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -48.748 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: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -576.159375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.159375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.662610 (E_RNA) where: Base-Base interactions energy: -417.588 where: short stacking energy: -160.245 Base-Backbone interact. energy: -1.146 local terms energy: -157.928120 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -555.292787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.292787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.592242 (E_RNA) where: Base-Base interactions energy: -397.901 where: short stacking energy: -149.130 Base-Backbone interact. energy: 0.441 local terms energy: -158.131761 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -545.710563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.710563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.626874 (E_RNA) where: Base-Base interactions energy: -397.325 where: short stacking energy: -152.155 Base-Backbone interact. energy: -0.037 local terms energy: -149.264639 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -41.174 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: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -516.777827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.777827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.291062 (E_RNA) where: Base-Base interactions energy: -379.118 where: short stacking energy: -121.926 Base-Backbone interact. energy: -0.423 local terms energy: -137.750332 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -37.342 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: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -536.946370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.946370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.769882 (E_RNA) where: Base-Base interactions energy: -396.368 where: short stacking energy: -150.233 Base-Backbone interact. energy: -0.637 local terms energy: -140.765409 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -40.855 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: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -490.756698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.756698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.915938 (E_RNA) where: Base-Base interactions energy: -370.273 where: short stacking energy: -137.500 Base-Backbone interact. energy: -0.075 local terms energy: -121.567782 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -491.249740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.249740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.582968 (E_RNA) where: Base-Base interactions energy: -380.735 where: short stacking energy: -138.517 Base-Backbone interact. energy: 1.092 local terms energy: -113.940355 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -458.103260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.103260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.956490 (E_RNA) where: Base-Base interactions energy: -339.989 where: short stacking energy: -119.812 Base-Backbone interact. energy: 2.516 local terms energy: -126.483289 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -31.728 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: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -390.082991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.082991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.239334 (E_RNA) where: Base-Base interactions energy: -291.823 where: short stacking energy: -106.062 Base-Backbone interact. energy: 0.262 local terms energy: -104.678094 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -27.154 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -592.745103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.745103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.187104 (E_RNA) where: Base-Base interactions energy: -425.660 where: short stacking energy: -162.911 Base-Backbone interact. energy: -0.280 local terms energy: -167.246649 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -48.647 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: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -554.654112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.654112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.868672 (E_RNA) where: Base-Base interactions energy: -402.626 where: short stacking energy: -153.747 Base-Backbone interact. energy: 0.133 local terms energy: -156.375663 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -569.105328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.105328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.816500 (E_RNA) where: Base-Base interactions energy: -419.898 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.341 local terms energy: -152.064661 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -45.286 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.488 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -516.907630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.907630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.930214 (E_RNA) where: Base-Base interactions energy: -382.069 where: short stacking energy: -134.292 Base-Backbone interact. energy: 0.893 local terms energy: -138.754500 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -530.711686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.711686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.971332 (E_RNA) where: Base-Base interactions energy: -391.690 where: short stacking energy: -139.549 Base-Backbone interact. energy: -0.584 local terms energy: -138.697956 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -522.143934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.143934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.720045 (E_RNA) where: Base-Base interactions energy: -388.044 where: short stacking energy: -139.946 Base-Backbone interact. energy: 1.128 local terms energy: -135.804181 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -513.992960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.992960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.480387 (E_RNA) where: Base-Base interactions energy: -378.476 where: short stacking energy: -140.965 Base-Backbone interact. energy: 0.404 local terms energy: -138.408725 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -484.205292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.205292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.440004 (E_RNA) where: Base-Base interactions energy: -364.334 where: short stacking energy: -126.836 Base-Backbone interact. energy: 1.489 local terms energy: -123.594753 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -460.808233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.808233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.394281 (E_RNA) where: Base-Base interactions energy: -347.874 where: short stacking energy: -133.987 Base-Backbone interact. energy: 2.310 local terms energy: -118.830964 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 3.586 (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: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -415.882171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.882171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.876937 (E_RNA) where: Base-Base interactions energy: -307.739 where: short stacking energy: -112.888 Base-Backbone interact. energy: 2.718 local terms energy: -123.855585 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -32.791 Dist. restrs. and SS energy: 12.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -588.458617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.458617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.905333 (E_RNA) where: Base-Base interactions energy: -427.494 where: short stacking energy: -164.355 Base-Backbone interact. energy: -0.000 local terms energy: -161.411236 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -50.132 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: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -546.835693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.835693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.567791 (E_RNA) where: Base-Base interactions energy: -392.759 where: short stacking energy: -142.061 Base-Backbone interact. energy: -1.093 local terms energy: -154.715820 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -547.088416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.088416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.642834 (E_RNA) where: Base-Base interactions energy: -392.762 where: short stacking energy: -147.608 Base-Backbone interact. energy: -0.819 local terms energy: -157.062281 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: 3.554 (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: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -558.869975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.869975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.357510 (E_RNA) where: Base-Base interactions energy: -404.010 where: short stacking energy: -153.714 Base-Backbone interact. energy: -0.427 local terms energy: -155.541709 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -529.835892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.835892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.447918 (E_RNA) where: Base-Base interactions energy: -391.562 where: short stacking energy: -143.797 Base-Backbone interact. energy: -0.523 local terms energy: -138.363654 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -38.509 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: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -525.427749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.427749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.027755 (E_RNA) where: Base-Base interactions energy: -383.041 where: short stacking energy: -139.189 Base-Backbone interact. energy: 0.619 local terms energy: -144.605851 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -506.788643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.788643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.771049 (E_RNA) where: Base-Base interactions energy: -383.277 where: short stacking energy: -145.518 Base-Backbone interact. energy: 1.993 local terms energy: -131.487074 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 5.982 (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: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -491.418473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.418473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.896700 (E_RNA) where: Base-Base interactions energy: -376.246 where: short stacking energy: -141.219 Base-Backbone interact. energy: 2.022 local terms energy: -119.672327 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -469.063302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.063302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.904693 (E_RNA) where: Base-Base interactions energy: -351.345 where: short stacking energy: -125.953 Base-Backbone interact. energy: -0.019 local terms energy: -128.539942 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 10.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -408.184745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.184745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.801791 (E_RNA) where: Base-Base interactions energy: -292.380 where: short stacking energy: -108.883 Base-Backbone interact. energy: -0.290 local terms energy: -121.132509 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -25.862 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -594.481897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.481897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.593657 (E_RNA) where: Base-Base interactions energy: -434.866 where: short stacking energy: -164.137 Base-Backbone interact. energy: -0.001 local terms energy: -159.726711 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -49.546 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: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -555.805737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.805737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.387874 (E_RNA) where: Base-Base interactions energy: -414.444 where: short stacking energy: -148.011 Base-Backbone interact. energy: -0.314 local terms energy: -141.628906 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -40.210 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: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -541.334114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.334114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.036107 (E_RNA) where: Base-Base interactions energy: -391.561 where: short stacking energy: -141.560 Base-Backbone interact. energy: -0.369 local terms energy: -150.106156 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -561.390557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.390557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.620158 (E_RNA) where: Base-Base interactions energy: -417.223 where: short stacking energy: -156.615 Base-Backbone interact. energy: -0.359 local terms energy: -144.038169 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -42.703 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -519.575783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.575783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.595920 (E_RNA) where: Base-Base interactions energy: -382.540 where: short stacking energy: -133.114 Base-Backbone interact. energy: -1.185 local terms energy: -139.871613 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -512.251226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.251226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.985167 (E_RNA) where: Base-Base interactions energy: -374.916 where: short stacking energy: -141.890 Base-Backbone interact. energy: 1.446 local terms energy: -139.671373 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -501.664796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.664796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.472053 (E_RNA) where: Base-Base interactions energy: -389.883 where: short stacking energy: -143.596 Base-Backbone interact. energy: 5.769 local terms energy: -118.358657 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -36.945 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: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -476.792715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.792715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.785977 (E_RNA) where: Base-Base interactions energy: -352.480 where: short stacking energy: -123.867 Base-Backbone interact. energy: -0.304 local terms energy: -125.002101 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -439.751788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.751788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.697288 (E_RNA) where: Base-Base interactions energy: -346.537 where: short stacking energy: -123.565 Base-Backbone interact. energy: 4.307 local terms energy: -106.173910 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -31.669 Dist. restrs. and SS energy: 7.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -386.473870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.473870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.573792 (E_RNA) where: Base-Base interactions energy: -284.114 where: short stacking energy: -95.272 Base-Backbone interact. energy: 4.059 local terms energy: -113.518748 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -25.010 Dist. restrs. and SS energy: 7.100 (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: 126 Temperature: 0.900000 Total energy: -601.568073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.568073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.799456 (E_RNA) where: Base-Base interactions energy: -437.387 where: short stacking energy: -167.003 Base-Backbone interact. energy: -0.001 local terms energy: -164.411411 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -49.692 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: 126 Temperature: 0.950000 Total energy: -544.844756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.844756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.037791 (E_RNA) where: Base-Base interactions energy: -394.565 where: short stacking energy: -144.764 Base-Backbone interact. energy: 0.010 local terms energy: -152.483254 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -563.976312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.976312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.259195 (E_RNA) where: Base-Base interactions energy: -413.939 where: short stacking energy: -157.402 Base-Backbone interact. energy: -0.515 local terms energy: -149.805632 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -45.847 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: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -532.947035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.947035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.949099 (E_RNA) where: Base-Base interactions energy: -391.099 where: short stacking energy: -144.023 Base-Backbone interact. energy: -1.596 local terms energy: -145.253830 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: 5.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -527.339806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.339806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.133447 (E_RNA) where: Base-Base interactions energy: -387.565 where: short stacking energy: -143.807 Base-Backbone interact. energy: 2.805 local terms energy: -144.374400 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -516.802721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.802721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.664177 (E_RNA) where: Base-Base interactions energy: -379.466 where: short stacking energy: -139.661 Base-Backbone interact. energy: -0.497 local terms energy: -140.701859 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -508.964347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.964347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.412041 (E_RNA) where: Base-Base interactions energy: -380.648 where: short stacking energy: -139.064 Base-Backbone interact. energy: -0.818 local terms energy: -129.946632 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -483.758435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.758435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.258253 (E_RNA) where: Base-Base interactions energy: -345.623 where: short stacking energy: -129.143 Base-Backbone interact. energy: -0.191 local terms energy: -140.444991 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -436.735986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.735986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.249787 (E_RNA) where: Base-Base interactions energy: -312.183 where: short stacking energy: -109.073 Base-Backbone interact. energy: 0.029 local terms energy: -128.095933 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -30.250 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -387.790149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.790149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.176458 (E_RNA) where: Base-Base interactions energy: -281.412 where: short stacking energy: -103.635 Base-Backbone interact. energy: 1.602 local terms energy: -113.366106 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 5.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -601.860212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.860212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.348872 (E_RNA) where: Base-Base interactions energy: -435.144 where: short stacking energy: -167.110 Base-Backbone interact. energy: -0.002 local terms energy: -167.285688 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -568.913760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.913760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.560873 (E_RNA) where: Base-Base interactions energy: -414.861 where: short stacking energy: -157.609 Base-Backbone interact. energy: -0.271 local terms energy: -154.429428 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -49.292 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: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -543.123928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.123928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.057378 (E_RNA) where: Base-Base interactions energy: -398.402 where: short stacking energy: -145.629 Base-Backbone interact. energy: -0.363 local terms energy: -145.291836 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -535.158008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.158008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.860324 (E_RNA) where: Base-Base interactions energy: -393.399 where: short stacking energy: -153.167 Base-Backbone interact. energy: -0.448 local terms energy: -143.013066 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -520.805928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.805928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.928119 (E_RNA) where: Base-Base interactions energy: -382.836 where: short stacking energy: -138.913 Base-Backbone interact. energy: -0.257 local terms energy: -138.834433 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -36.328 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: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -535.312681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.312681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.290088 (E_RNA) where: Base-Base interactions energy: -397.379 where: short stacking energy: -150.022 Base-Backbone interact. energy: -0.922 local terms energy: -137.988517 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -504.277061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.277061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.044588 (E_RNA) where: Base-Base interactions energy: -369.971 where: short stacking energy: -135.312 Base-Backbone interact. energy: 0.992 local terms energy: -136.066327 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -455.378130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.378130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.280979 (E_RNA) where: Base-Base interactions energy: -329.596 where: short stacking energy: -118.268 Base-Backbone interact. energy: -0.183 local terms energy: -129.502101 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -488.240445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.240445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.034707 (E_RNA) where: Base-Base interactions energy: -361.562 where: short stacking energy: -129.852 Base-Backbone interact. energy: 0.059 local terms energy: -131.531793 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -377.158181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.158181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.008957 (E_RNA) where: Base-Base interactions energy: -288.423 where: short stacking energy: -101.160 Base-Backbone interact. energy: 3.875 local terms energy: -101.460401 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -23.912 Dist. restrs. and SS energy: 8.851 (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: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -583.983002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.983002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.320197 (E_RNA) where: Base-Base interactions energy: -426.323 where: short stacking energy: -161.569 Base-Backbone interact. energy: -0.242 local terms energy: -157.755122 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -49.744 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: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -581.341576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.341576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.537700 (E_RNA) where: Base-Base interactions energy: -423.463 where: short stacking energy: -163.624 Base-Backbone interact. energy: -0.008 local terms energy: -158.066959 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -51.094 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: 128 Temperature: 1.000000 Total energy: -542.867483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.867483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.771463 (E_RNA) where: Base-Base interactions energy: -393.369 where: short stacking energy: -147.230 Base-Backbone interact. energy: -0.556 local terms energy: -151.845596 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -532.880564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.880564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.261731 (E_RNA) where: Base-Base interactions energy: -393.430 where: short stacking energy: -138.371 Base-Backbone interact. energy: 0.023 local terms energy: -139.854569 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -39.814 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: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -521.867057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.867057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.829357 (E_RNA) where: Base-Base interactions energy: -389.528 where: short stacking energy: -141.305 Base-Backbone interact. energy: 1.086 local terms energy: -134.387433 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -40.814 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: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -508.563680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.563680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.226824 (E_RNA) where: Base-Base interactions energy: -370.553 where: short stacking energy: -132.900 Base-Backbone interact. energy: 3.701 local terms energy: -143.374887 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -515.695467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.695467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.270551 (E_RNA) where: Base-Base interactions energy: -384.601 where: short stacking energy: -141.497 Base-Backbone interact. energy: 0.415 local terms energy: -135.084075 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -474.692376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.692376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.230605 (E_RNA) where: Base-Base interactions energy: -349.338 where: short stacking energy: -126.538 Base-Backbone interact. energy: 2.494 local terms energy: -132.386694 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -33.135 Dist. restrs. and SS energy: 4.538 (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: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -491.638568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.638568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.235271 (E_RNA) where: Base-Base interactions energy: -367.407 where: short stacking energy: -137.667 Base-Backbone interact. energy: 0.246 local terms energy: -126.074250 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -375.028944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.028944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.750370 (E_RNA) where: Base-Base interactions energy: -284.553 where: short stacking energy: -105.431 Base-Backbone interact. energy: 0.547 local terms energy: -99.744697 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -25.979 Dist. restrs. and SS energy: 8.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -573.483812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.483812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.987266 (E_RNA) where: Base-Base interactions energy: -414.939 where: short stacking energy: -156.342 Base-Backbone interact. energy: -0.378 local terms energy: -158.669671 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -48.617 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: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -581.706479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.706479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.833173 (E_RNA) where: Base-Base interactions energy: -428.165 where: short stacking energy: -160.977 Base-Backbone interact. energy: -0.003 local terms energy: -153.664740 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -543.874934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.874934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.002205 (E_RNA) where: Base-Base interactions energy: -389.607 where: short stacking energy: -142.626 Base-Backbone interact. energy: 0.326 local terms energy: -156.721402 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -533.605834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.605834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.611432 (E_RNA) where: Base-Base interactions energy: -387.650 where: short stacking energy: -142.801 Base-Backbone interact. energy: -0.760 local terms energy: -146.201758 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -38.291 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: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -538.074717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.074717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.681766 (E_RNA) where: Base-Base interactions energy: -399.699 where: short stacking energy: -142.565 Base-Backbone interact. energy: 1.311 local terms energy: -140.293665 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -37.935 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: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -496.515399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.515399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.811296 (E_RNA) where: Base-Base interactions energy: -373.005 where: short stacking energy: -138.804 Base-Backbone interact. energy: -0.222 local terms energy: -125.583728 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -507.908534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.908534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.754098 (E_RNA) where: Base-Base interactions energy: -373.954 where: short stacking energy: -137.646 Base-Backbone interact. energy: -0.112 local terms energy: -137.688532 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -480.627526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.627526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.786078 (E_RNA) where: Base-Base interactions energy: -354.814 where: short stacking energy: -133.458 Base-Backbone interact. energy: 1.173 local terms energy: -129.145535 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -41.280 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -467.822212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.822212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.938908 (E_RNA) where: Base-Base interactions energy: -356.403 where: short stacking energy: -137.301 Base-Backbone interact. energy: -0.514 local terms energy: -126.021828 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 15.117 (S_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: 129 Temperature: 1.350000 Total energy: -392.756755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.756755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.314985 (E_RNA) where: Base-Base interactions energy: -286.937 where: short stacking energy: -98.405 Base-Backbone interact. energy: 4.739 local terms energy: -121.116118 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: 10.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -588.734178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.734178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.451372 (E_RNA) where: Base-Base interactions energy: -421.607 where: short stacking energy: -165.997 Base-Backbone interact. energy: -0.582 local terms energy: -167.262510 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -52.657 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -573.835573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.835573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.037091 (E_RNA) where: Base-Base interactions energy: -418.829 where: short stacking energy: -162.783 Base-Backbone interact. energy: -0.228 local terms energy: -154.979815 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -529.464910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.464910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.608462 (E_RNA) where: Base-Base interactions energy: -397.306 where: short stacking energy: -144.251 Base-Backbone interact. energy: 0.026 local terms energy: -132.328119 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -537.465773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.465773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.157451 (E_RNA) where: Base-Base interactions energy: -390.361 where: short stacking energy: -143.097 Base-Backbone interact. energy: 4.073 local terms energy: -153.869884 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -532.256815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.256815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.705080 (E_RNA) where: Base-Base interactions energy: -391.912 where: short stacking energy: -144.741 Base-Backbone interact. energy: -0.568 local terms energy: -141.224726 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -41.563 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: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -494.829181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.829181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.210202 (E_RNA) where: Base-Base interactions energy: -360.098 where: short stacking energy: -128.683 Base-Backbone interact. energy: -0.280 local terms energy: -135.832293 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -506.322756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.322756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.597018 (E_RNA) where: Base-Base interactions energy: -380.159 where: short stacking energy: -143.641 Base-Backbone interact. energy: 1.607 local terms energy: -131.045133 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -499.585376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.585376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.820726 (E_RNA) where: Base-Base interactions energy: -371.501 where: short stacking energy: -134.739 Base-Backbone interact. energy: -0.585 local terms energy: -129.734250 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -441.592895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.592895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.599619 (E_RNA) where: Base-Base interactions energy: -332.269 where: short stacking energy: -116.551 Base-Backbone interact. energy: -0.390 local terms energy: -118.940494 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -31.600 Dist. restrs. and SS energy: 10.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -392.118519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.118519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.262816 (E_RNA) where: Base-Base interactions energy: -299.642 where: short stacking energy: -104.711 Base-Backbone interact. energy: 0.470 local terms energy: -100.090867 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -2.693 tors. eta vs tors. theta energy: -23.123 Dist. restrs. and SS energy: 7.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -593.216312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.216312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.446466 (E_RNA) where: Base-Base interactions energy: -428.594 where: short stacking energy: -162.589 Base-Backbone interact. energy: 0.798 local terms energy: -165.651018 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -52.219 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: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -572.155168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.155168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.456043 (E_RNA) where: Base-Base interactions energy: -410.954 where: short stacking energy: -159.023 Base-Backbone interact. energy: -0.313 local terms energy: -162.188867 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -49.036 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: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -534.695632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.695632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.365987 (E_RNA) where: Base-Base interactions energy: -387.780 where: short stacking energy: -138.681 Base-Backbone interact. energy: -0.339 local terms energy: -149.246621 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -529.230466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.230466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.968148 (E_RNA) where: Base-Base interactions energy: -388.246 where: short stacking energy: -141.907 Base-Backbone interact. energy: 0.088 local terms energy: -141.810239 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -531.681370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.681370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.759563 (E_RNA) where: Base-Base interactions energy: -397.863 where: short stacking energy: -144.892 Base-Backbone interact. energy: 1.407 local terms energy: -136.303295 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -42.447 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: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -505.305840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.305840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.125167 (E_RNA) where: Base-Base interactions energy: -382.935 where: short stacking energy: -142.869 Base-Backbone interact. energy: -0.413 local terms energy: -124.777329 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -508.341476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.341476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.860702 (E_RNA) where: Base-Base interactions energy: -369.403 where: short stacking energy: -130.979 Base-Backbone interact. energy: -0.510 local terms energy: -142.947935 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 4.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -495.945067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.945067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.630826 (E_RNA) where: Base-Base interactions energy: -362.895 where: short stacking energy: -136.900 Base-Backbone interact. energy: 1.108 local terms energy: -136.843745 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -444.363390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.363390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.481134 (E_RNA) where: Base-Base interactions energy: -341.573 where: short stacking energy: -116.846 Base-Backbone interact. energy: -0.062 local terms energy: -110.846710 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 8.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -357.710559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.710559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.351244 (E_RNA) where: Base-Base interactions energy: -278.128 where: short stacking energy: -108.727 Base-Backbone interact. energy: -0.754 local terms energy: -93.469380 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -11.309 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -23.756 Dist. restrs. and SS energy: 14.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -594.069536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.069536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.316190 (E_RNA) where: Base-Base interactions energy: -432.090 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.003 local terms energy: -162.223261 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -50.650 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: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -579.697616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.697616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.946213 (E_RNA) where: Base-Base interactions energy: -419.105 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.127 local terms energy: -160.714892 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -541.672247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.672247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.016327 (E_RNA) where: Base-Base interactions energy: -392.566 where: short stacking energy: -147.564 Base-Backbone interact. energy: 0.358 local terms energy: -150.808017 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -541.662544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.662544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.575975 (E_RNA) where: Base-Base interactions energy: -390.924 where: short stacking energy: -148.603 Base-Backbone interact. energy: 0.283 local terms energy: -151.934620 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -42.370 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: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -518.384792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.384792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.414227 (E_RNA) where: Base-Base interactions energy: -378.059 where: short stacking energy: -149.873 Base-Backbone interact. energy: 2.579 local terms energy: -143.934500 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -523.333793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.333793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.644566 (E_RNA) where: Base-Base interactions energy: -380.592 where: short stacking energy: -139.402 Base-Backbone interact. energy: -1.188 local terms energy: -141.864393 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -40.897 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: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -476.728533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.728533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.611467 (E_RNA) where: Base-Base interactions energy: -348.259 where: short stacking energy: -127.180 Base-Backbone interact. energy: -0.481 local terms energy: -131.871691 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -35.703 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: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -511.845198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.845198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.635452 (E_RNA) where: Base-Base interactions energy: -380.631 where: short stacking energy: -147.571 Base-Backbone interact. energy: -1.067 local terms energy: -132.937035 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: 2.790 (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: 132 Temperature: 1.300000 Total energy: -445.640526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.640526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.279947 (E_RNA) where: Base-Base interactions energy: -336.454 where: short stacking energy: -111.103 Base-Backbone interact. energy: 1.353 local terms energy: -120.178771 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -31.830 Dist. restrs. and SS energy: 9.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -326.533193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.533193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.614101 (E_RNA) where: Base-Base interactions energy: -241.014 where: short stacking energy: -91.229 Base-Backbone interact. energy: -0.470 local terms energy: -105.130475 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -18.563 Dist. restrs. and SS energy: 20.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -597.655978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.655978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.928389 (E_RNA) where: Base-Base interactions energy: -429.772 where: short stacking energy: -167.196 Base-Backbone interact. energy: -0.156 local terms energy: -167.999844 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -588.301873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.301873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.566287 (E_RNA) where: Base-Base interactions energy: -424.480 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.004 local terms energy: -164.195812 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -542.389323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.389323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.192118 (E_RNA) where: Base-Base interactions energy: -391.540 where: short stacking energy: -141.903 Base-Backbone interact. energy: 1.136 local terms energy: -152.787679 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -536.396262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.396262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.493338 (E_RNA) where: Base-Base interactions energy: -390.061 where: short stacking energy: -142.893 Base-Backbone interact. energy: -0.861 local terms energy: -146.571859 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -523.874607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.874607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.249092 (E_RNA) where: Base-Base interactions energy: -398.294 where: short stacking energy: -149.517 Base-Backbone interact. energy: -0.366 local terms energy: -127.589622 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -488.967764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.967764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.096563 (E_RNA) where: Base-Base interactions energy: -366.698 where: short stacking energy: -130.636 Base-Backbone interact. energy: 2.909 local terms energy: -126.307396 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -520.206026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.206026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.183002 (E_RNA) where: Base-Base interactions energy: -388.625 where: short stacking energy: -144.534 Base-Backbone interact. energy: -0.979 local terms energy: -131.579307 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -42.113 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: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -454.079250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.079250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.414752 (E_RNA) where: Base-Base interactions energy: -342.128 where: short stacking energy: -114.991 Base-Backbone interact. energy: 3.256 local terms energy: -122.542694 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -29.853 Dist. restrs. and SS energy: 7.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -501.531362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.531362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.652136 (E_RNA) where: Base-Base interactions energy: -381.455 where: short stacking energy: -133.712 Base-Backbone interact. energy: 0.650 local terms energy: -122.847234 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -36.076 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -328.575359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.575359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.094622 (E_RNA) where: Base-Base interactions energy: -249.828 where: short stacking energy: -93.392 Base-Backbone interact. energy: 0.116 local terms energy: -91.382642 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -26.717 Dist. restrs. and SS energy: 12.519 (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: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -601.931768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.931768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.542592 (E_RNA) where: Base-Base interactions energy: -429.045 where: short stacking energy: -164.877 Base-Backbone interact. energy: -0.559 local terms energy: -172.938993 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -52.310 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: 134 Temperature: 0.950000 Total energy: -586.610550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.610550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.964486 (E_RNA) where: Base-Base interactions energy: -424.877 where: short stacking energy: -167.067 Base-Backbone interact. energy: -0.006 local terms energy: -162.404980 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.354 (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: 134 Temperature: 1.000000 Total energy: -541.379101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.379101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.583051 (E_RNA) where: Base-Base interactions energy: -404.356 where: short stacking energy: -148.509 Base-Backbone interact. energy: -0.634 local terms energy: -136.592185 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -540.511300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.511300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.299268 (E_RNA) where: Base-Base interactions energy: -391.860 where: short stacking energy: -146.702 Base-Backbone interact. energy: -0.763 local terms energy: -148.675876 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -515.072538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.072538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.649051 (E_RNA) where: Base-Base interactions energy: -383.054 where: short stacking energy: -137.518 Base-Backbone interact. energy: 0.210 local terms energy: -134.804478 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -487.253992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.253992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.431410 (E_RNA) where: Base-Base interactions energy: -351.568 where: short stacking energy: -130.530 Base-Backbone interact. energy: -0.120 local terms energy: -137.744117 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -512.772823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.772823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.590481 (E_RNA) where: Base-Base interactions energy: -376.471 where: short stacking energy: -136.200 Base-Backbone interact. energy: -0.559 local terms energy: -138.560182 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -38.914 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: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -474.843301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.843301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.823590 (E_RNA) where: Base-Base interactions energy: -368.133 where: short stacking energy: -143.584 Base-Backbone interact. energy: 5.204 local terms energy: -126.893868 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -33.601 Dist. restrs. and SS energy: 14.980 (S_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: 134 Temperature: 1.300000 Total energy: -492.075932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.075932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.733299 (E_RNA) where: Base-Base interactions energy: -364.236 where: short stacking energy: -138.478 Base-Backbone interact. energy: 0.114 local terms energy: -134.610651 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -43.197 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: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -289.689251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.689251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.517324 (E_RNA) where: Base-Base interactions energy: -222.861 where: short stacking energy: -68.086 Base-Backbone interact. energy: -0.112 local terms energy: -87.543663 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -12.464 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -22.132 Dist. restrs. and SS energy: 20.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -598.900974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.900974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.040747 (E_RNA) where: Base-Base interactions energy: -431.572 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.575 local terms energy: -166.893813 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -51.352 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: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -592.117229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.117229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.642314 (E_RNA) where: Base-Base interactions energy: -427.387 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.001 local terms energy: -165.782708 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -539.760923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.760923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.263083 (E_RNA) where: Base-Base interactions energy: -388.721 where: short stacking energy: -141.503 Base-Backbone interact. energy: -0.681 local terms energy: -150.861629 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -43.175 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: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -521.813630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.813630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.493091 (E_RNA) where: Base-Base interactions energy: -385.793 where: short stacking energy: -141.796 Base-Backbone interact. energy: -0.613 local terms energy: -136.086517 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -524.699645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.699645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.327036 (E_RNA) where: Base-Base interactions energy: -382.419 where: short stacking energy: -147.668 Base-Backbone interact. energy: -1.323 local terms energy: -142.585276 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -521.839648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.839648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.814222 (E_RNA) where: Base-Base interactions energy: -382.713 where: short stacking energy: -141.671 Base-Backbone interact. energy: -0.823 local terms energy: -139.277396 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -480.058058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.058058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.907096 (E_RNA) where: Base-Base interactions energy: -347.205 where: short stacking energy: -119.194 Base-Backbone interact. energy: -0.602 local terms energy: -135.100189 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -523.951904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.951904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.853567 (E_RNA) where: Base-Base interactions energy: -377.178 where: short stacking energy: -140.907 Base-Backbone interact. energy: -0.034 local terms energy: -147.641919 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -450.794376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.794376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.718065 (E_RNA) where: Base-Base interactions energy: -351.441 where: short stacking energy: -136.551 Base-Backbone interact. energy: 0.865 local terms energy: -111.141621 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -28.559 Dist. restrs. and SS energy: 10.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -332.370063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.370063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.414769 (E_RNA) where: Base-Base interactions energy: -253.238 where: short stacking energy: -86.903 Base-Backbone interact. energy: 0.402 local terms energy: -95.579283 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -20.644 Dist. restrs. and SS energy: 16.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -589.874773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.874773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.080209 (E_RNA) where: Base-Base interactions energy: -430.194 where: short stacking energy: -168.964 Base-Backbone interact. energy: -0.002 local terms energy: -159.883896 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -49.547 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: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -591.094542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.094542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.700541 (E_RNA) where: Base-Base interactions energy: -429.598 where: short stacking energy: -164.518 Base-Backbone interact. energy: -0.012 local terms energy: -162.539089 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -526.956642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.956642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.016804 (E_RNA) where: Base-Base interactions energy: -383.038 where: short stacking energy: -133.722 Base-Backbone interact. energy: -1.736 local terms energy: -143.242535 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -536.335833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.335833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.983267 (E_RNA) where: Base-Base interactions energy: -398.495 where: short stacking energy: -147.020 Base-Backbone interact. energy: 0.467 local terms energy: -138.955215 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -41.222 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: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -514.968395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.968395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.268390 (E_RNA) where: Base-Base interactions energy: -382.136 where: short stacking energy: -143.956 Base-Backbone interact. energy: -0.108 local terms energy: -134.024220 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -497.518838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.518838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.196316 (E_RNA) where: Base-Base interactions energy: -369.963 where: short stacking energy: -137.474 Base-Backbone interact. energy: 0.340 local terms energy: -131.573605 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -38.069 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: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -518.198435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.198435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.336221 (E_RNA) where: Base-Base interactions energy: -385.223 where: short stacking energy: -138.434 Base-Backbone interact. energy: -0.937 local terms energy: -138.077715 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -505.380779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.380779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.905617 (E_RNA) where: Base-Base interactions energy: -375.208 where: short stacking energy: -135.028 Base-Backbone interact. energy: -0.305 local terms energy: -132.392322 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -422.410098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.410098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.778441 (E_RNA) where: Base-Base interactions energy: -324.013 where: short stacking energy: -115.872 Base-Backbone interact. energy: 7.404 local terms energy: -111.168646 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 5.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -427.985550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.985550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.616467 (E_RNA) where: Base-Base interactions energy: -317.125 where: short stacking energy: -107.159 Base-Backbone interact. energy: -0.758 local terms energy: -122.733726 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: 12.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -600.242774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.242774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.583136 (E_RNA) where: Base-Base interactions energy: -428.663 where: short stacking energy: -167.850 Base-Backbone interact. energy: -0.042 local terms energy: -171.878284 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -52.550 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: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -582.038505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.038505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.323711 (E_RNA) where: Base-Base interactions energy: -425.197 where: short stacking energy: -161.258 Base-Backbone interact. energy: -0.006 local terms energy: -157.240508 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -52.516 Dist. restrs. and SS energy: 0.285 (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: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -542.662805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.662805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.776517 (E_RNA) where: Base-Base interactions energy: -393.541 where: short stacking energy: -141.331 Base-Backbone interact. energy: -0.473 local terms energy: -153.344960 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.583 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -531.756138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.756138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.495157 (E_RNA) where: Base-Base interactions energy: -385.902 where: short stacking energy: -136.918 Base-Backbone interact. energy: -0.972 local terms energy: -145.622040 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -39.687 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: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -523.120933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.120933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.983399 (E_RNA) where: Base-Base interactions energy: -395.869 where: short stacking energy: -145.196 Base-Backbone interact. energy: -0.937 local terms energy: -129.177392 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -521.154028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.154028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.293159 (E_RNA) where: Base-Base interactions energy: -386.157 where: short stacking energy: -142.191 Base-Backbone interact. energy: 0.850 local terms energy: -140.977197 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.991 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -503.078298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.078298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.480974 (E_RNA) where: Base-Base interactions energy: -374.452 where: short stacking energy: -134.541 Base-Backbone interact. energy: -0.731 local terms energy: -129.297844 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -501.475348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.475348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.108904 (E_RNA) where: Base-Base interactions energy: -379.265 where: short stacking energy: -137.001 Base-Backbone interact. energy: -1.142 local terms energy: -122.701108 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -415.991462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.991462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.399415 (E_RNA) where: Base-Base interactions energy: -314.311 where: short stacking energy: -116.180 Base-Backbone interact. energy: -0.637 local terms energy: -110.451494 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -30.358 Dist. restrs. and SS energy: 9.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -413.338836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.338836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.730267 (E_RNA) where: Base-Base interactions energy: -301.919 where: short stacking energy: -108.505 Base-Backbone interact. energy: -0.875 local terms energy: -114.935639 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 4.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -601.504056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.504056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.610533 (E_RNA) where: Base-Base interactions energy: -431.559 where: short stacking energy: -166.858 Base-Backbone interact. energy: -0.000 local terms energy: -170.050810 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -52.707 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -589.177877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.177877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.415636 (E_RNA) where: Base-Base interactions energy: -427.494 where: short stacking energy: -167.616 Base-Backbone interact. energy: 1.022 local terms energy: -163.325499 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -534.833280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.833280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.255275 (E_RNA) where: Base-Base interactions energy: -399.496 where: short stacking energy: -146.115 Base-Backbone interact. energy: -0.405 local terms energy: -135.353906 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -37.812 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: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -525.792530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.792530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.509393 (E_RNA) where: Base-Base interactions energy: -381.305 where: short stacking energy: -141.662 Base-Backbone interact. energy: -0.183 local terms energy: -147.255504 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -527.983208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.983208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.777153 (E_RNA) where: Base-Base interactions energy: -393.634 where: short stacking energy: -151.699 Base-Backbone interact. energy: -3.026 local terms energy: -136.999427 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.882 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -517.788366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.788366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.710091 (E_RNA) where: Base-Base interactions energy: -388.310 where: short stacking energy: -137.372 Base-Backbone interact. energy: -0.236 local terms energy: -131.163432 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -507.407157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.407157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.137013 (E_RNA) where: Base-Base interactions energy: -377.393 where: short stacking energy: -141.340 Base-Backbone interact. energy: -1.186 local terms energy: -134.557669 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 5.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -498.834322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.834322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.532080 (E_RNA) where: Base-Base interactions energy: -370.762 where: short stacking energy: -134.153 Base-Backbone interact. energy: -0.534 local terms energy: -129.236951 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -460.451602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.451602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.437340 (E_RNA) where: Base-Base interactions energy: -331.478 where: short stacking energy: -114.112 Base-Backbone interact. energy: 3.343 local terms energy: -133.301789 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -403.862047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.862047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.986012 (E_RNA) where: Base-Base interactions energy: -309.375 where: short stacking energy: -114.549 Base-Backbone interact. energy: 0.091 local terms energy: -99.701483 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -30.424 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -605.013906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.013906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.227427 (E_RNA) where: Base-Base interactions energy: -436.581 where: short stacking energy: -171.738 Base-Backbone interact. energy: -0.012 local terms energy: -168.634488 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -600.529532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.529532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.788425 (E_RNA) where: Base-Base interactions energy: -432.318 where: short stacking energy: -165.924 Base-Backbone interact. energy: -0.400 local terms energy: -168.070751 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -536.684805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.684805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.931965 (E_RNA) where: Base-Base interactions energy: -390.764 where: short stacking energy: -145.591 Base-Backbone interact. energy: 1.489 local terms energy: -149.656731 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -42.769 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: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -541.450796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.450796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.004418 (E_RNA) where: Base-Base interactions energy: -405.369 where: short stacking energy: -149.505 Base-Backbone interact. energy: 0.276 local terms energy: -138.625450 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -514.312986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.312986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.838844 (E_RNA) where: Base-Base interactions energy: -376.566 where: short stacking energy: -147.159 Base-Backbone interact. energy: 0.887 local terms energy: -144.155511 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -509.519611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.519611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.551368 (E_RNA) where: Base-Base interactions energy: -377.210 where: short stacking energy: -137.726 Base-Backbone interact. energy: -0.412 local terms energy: -132.929632 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -39.294 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: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -525.544614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.544614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.552590 (E_RNA) where: Base-Base interactions energy: -379.992 where: short stacking energy: -142.722 Base-Backbone interact. energy: 0.271 local terms energy: -146.831852 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -41.038 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: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -498.889280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.889280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.440636 (E_RNA) where: Base-Base interactions energy: -369.396 where: short stacking energy: -127.039 Base-Backbone interact. energy: 3.513 local terms energy: -136.557241 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -423.212324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.212324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.997690 (E_RNA) where: Base-Base interactions energy: -329.802 where: short stacking energy: -118.181 Base-Backbone interact. energy: 0.766 local terms energy: -104.962026 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -26.254 Dist. restrs. and SS energy: 10.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -390.090902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.090902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.137422 (E_RNA) where: Base-Base interactions energy: -292.563 where: short stacking energy: -96.489 Base-Backbone interact. energy: -1.223 local terms energy: -108.351369 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -22.074 Dist. restrs. and SS energy: 12.047 (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: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -596.683275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.683275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.196351 (E_RNA) where: Base-Base interactions energy: -430.373 where: short stacking energy: -170.445 Base-Backbone interact. energy: -0.003 local terms energy: -166.819765 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -51.113 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: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -588.280231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.280231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.574614 (E_RNA) where: Base-Base interactions energy: -427.050 where: short stacking energy: -165.978 Base-Backbone interact. energy: 0.106 local terms energy: -161.630201 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -49.182 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: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -552.808528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.808528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.133060 (E_RNA) where: Base-Base interactions energy: -414.898 where: short stacking energy: -150.073 Base-Backbone interact. energy: -0.525 local terms energy: -137.710705 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -42.540 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: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -549.628702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.628702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.103873 (E_RNA) where: Base-Base interactions energy: -404.491 where: short stacking energy: -154.187 Base-Backbone interact. energy: -0.293 local terms energy: -145.967765 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -526.018834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.018834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.791665 (E_RNA) where: Base-Base interactions energy: -388.029 where: short stacking energy: -141.435 Base-Backbone interact. energy: -1.460 local terms energy: -138.303032 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -515.046337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.046337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.151064 (E_RNA) where: Base-Base interactions energy: -369.040 where: short stacking energy: -137.694 Base-Backbone interact. energy: -0.313 local terms energy: -147.798190 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 2.105 (S_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: 140 Temperature: 1.200000 Total energy: -512.015345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.015345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.997349 (E_RNA) where: Base-Base interactions energy: -374.686 where: short stacking energy: -136.924 Base-Backbone interact. energy: -0.958 local terms energy: -137.353633 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -40.582 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: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -509.912196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.912196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.725136 (E_RNA) where: Base-Base interactions energy: -368.945 where: short stacking energy: -132.645 Base-Backbone interact. energy: -0.836 local terms energy: -141.944704 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -417.867001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.867001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.347647 (E_RNA) where: Base-Base interactions energy: -302.848 where: short stacking energy: -105.642 Base-Backbone interact. energy: 0.364 local terms energy: -119.863859 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -28.102 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: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -380.727869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.727869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.093801 (E_RNA) where: Base-Base interactions energy: -293.581 where: short stacking energy: -113.927 Base-Backbone interact. energy: -0.641 local terms energy: -94.872305 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -10.767 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -28.969 Dist. restrs. and SS energy: 8.366 (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: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -596.957178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.957178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.536138 (E_RNA) where: Base-Base interactions energy: -424.924 where: short stacking energy: -163.841 Base-Backbone interact. energy: -0.001 local terms energy: -172.611309 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -50.591 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: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -587.403599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.403599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.646111 (E_RNA) where: Base-Base interactions energy: -429.186 where: short stacking energy: -165.686 Base-Backbone interact. energy: -0.002 local terms energy: -158.457562 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -51.084 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: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -554.724078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.724078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.274374 (E_RNA) where: Base-Base interactions energy: -406.752 where: short stacking energy: -153.110 Base-Backbone interact. energy: -0.440 local terms energy: -148.082195 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -40.646 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: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -532.837742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.837742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.345104 (E_RNA) where: Base-Base interactions energy: -393.389 where: short stacking energy: -140.885 Base-Backbone interact. energy: -0.744 local terms energy: -139.211884 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -39.817 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: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -528.985856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.985856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.850115 (E_RNA) where: Base-Base interactions energy: -387.904 where: short stacking energy: -147.714 Base-Backbone interact. energy: 0.528 local terms energy: -145.638394 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -514.994326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.994326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.824694 (E_RNA) where: Base-Base interactions energy: -379.064 where: short stacking energy: -141.585 Base-Backbone interact. energy: -1.561 local terms energy: -135.199222 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -502.909535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.909535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.863899 (E_RNA) where: Base-Base interactions energy: -370.217 where: short stacking energy: -132.155 Base-Backbone interact. energy: -0.568 local terms energy: -133.079082 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -500.811566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.811566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.678990 (E_RNA) where: Base-Base interactions energy: -372.648 where: short stacking energy: -141.535 Base-Backbone interact. energy: 1.038 local terms energy: -130.068982 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -423.482658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.482658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.189446 (E_RNA) where: Base-Base interactions energy: -311.332 where: short stacking energy: -113.923 Base-Backbone interact. energy: -0.652 local terms energy: -118.205757 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -30.457 Dist. restrs. and SS energy: 6.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -397.335258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.335258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.074206 (E_RNA) where: Base-Base interactions energy: -282.495 where: short stacking energy: -103.018 Base-Backbone interact. energy: -0.183 local terms energy: -123.396505 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -28.614 Dist. restrs. and SS energy: 8.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -591.587376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.587376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.933231 (E_RNA) where: Base-Base interactions energy: -430.259 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.043 local terms energy: -161.631593 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -597.042189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.042189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.210209 (E_RNA) where: Base-Base interactions energy: -428.779 where: short stacking energy: -168.778 Base-Backbone interact. energy: -0.122 local terms energy: -168.308783 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -51.634 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: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -551.016167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.016167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.827736 (E_RNA) where: Base-Base interactions energy: -402.036 where: short stacking energy: -151.360 Base-Backbone interact. energy: -1.588 local terms energy: -149.203997 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -42.033 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -543.555032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.555032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.498299 (E_RNA) where: Base-Base interactions energy: -397.220 where: short stacking energy: -147.874 Base-Backbone interact. energy: 0.271 local terms energy: -147.549416 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -537.084157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.084157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.139693 (E_RNA) where: Base-Base interactions energy: -400.823 where: short stacking energy: -150.785 Base-Backbone interact. energy: 3.974 local terms energy: -141.291060 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -507.318491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.318491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.222645 (E_RNA) where: Base-Base interactions energy: -373.876 where: short stacking energy: -129.823 Base-Backbone interact. energy: -0.154 local terms energy: -134.192441 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -36.472 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: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -515.046695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.046695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.204153 (E_RNA) where: Base-Base interactions energy: -389.918 where: short stacking energy: -141.664 Base-Backbone interact. energy: -0.259 local terms energy: -128.027305 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -477.616494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.616494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.615561 (E_RNA) where: Base-Base interactions energy: -346.444 where: short stacking energy: -135.796 Base-Backbone interact. energy: -0.758 local terms energy: -133.413166 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -30.638 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -404.584044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.584044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.037299 (E_RNA) where: Base-Base interactions energy: -307.097 where: short stacking energy: -109.969 Base-Backbone interact. energy: 2.505 local terms energy: -108.445368 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -31.961 Dist. restrs. and SS energy: 8.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -392.576334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.576334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.853665 (E_RNA) where: Base-Base interactions energy: -291.542 where: short stacking energy: -115.885 Base-Backbone interact. energy: -0.041 local terms energy: -111.270174 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -27.833 Dist. restrs. and SS energy: 10.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -588.722943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.722943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.169334 (E_RNA) where: Base-Base interactions energy: -430.635 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.169 local terms energy: -159.124503 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -596.333578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.333578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.534261 (E_RNA) where: Base-Base interactions energy: -431.902 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.124 local terms energy: -164.508169 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -545.723416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.723416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.932007 (E_RNA) where: Base-Base interactions energy: -406.096 where: short stacking energy: -148.764 Base-Backbone interact. energy: -0.701 local terms energy: -140.135478 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -39.544 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: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -540.868518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.868518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.461602 (E_RNA) where: Base-Base interactions energy: -394.810 where: short stacking energy: -143.176 Base-Backbone interact. energy: -0.643 local terms energy: -146.008056 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -539.498420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.498420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.232088 (E_RNA) where: Base-Base interactions energy: -398.184 where: short stacking energy: -150.092 Base-Backbone interact. energy: -0.419 local terms energy: -141.629276 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -508.791226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.791226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.912533 (E_RNA) where: Base-Base interactions energy: -375.934 where: short stacking energy: -141.087 Base-Backbone interact. energy: -0.178 local terms energy: -133.801112 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -37.522 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: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -522.086043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.086043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.353061 (E_RNA) where: Base-Base interactions energy: -386.738 where: short stacking energy: -142.269 Base-Backbone interact. energy: -0.523 local terms energy: -136.092026 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -496.763979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.763979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.951105 (E_RNA) where: Base-Base interactions energy: -362.431 where: short stacking energy: -128.189 Base-Backbone interact. energy: -0.813 local terms energy: -134.707557 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -392.574512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.574512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.395596 (E_RNA) where: Base-Base interactions energy: -284.365 where: short stacking energy: -99.862 Base-Backbone interact. energy: -0.294 local terms energy: -120.736738 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 12.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -384.181280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.181280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.038632 (E_RNA) where: Base-Base interactions energy: -279.794 where: short stacking energy: -96.454 Base-Backbone interact. energy: 4.926 local terms energy: -115.170462 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -24.049 Dist. restrs. and SS energy: 5.857 (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: 144 Temperature: 0.900000 Total energy: -600.447277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.447277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.974074 (E_RNA) where: Base-Base interactions energy: -438.800 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.000 local terms energy: -162.173881 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -52.319 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -584.612564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.612564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.202602 (E_RNA) where: Base-Base interactions energy: -426.013 where: short stacking energy: -168.251 Base-Backbone interact. energy: -0.001 local terms energy: -160.443994 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -544.029899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.029899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.968479 (E_RNA) where: Base-Base interactions energy: -387.040 where: short stacking energy: -142.478 Base-Backbone interact. energy: -0.664 local terms energy: -157.264672 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -525.889071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.889071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.526473 (E_RNA) where: Base-Base interactions energy: -384.777 where: short stacking energy: -145.498 Base-Backbone interact. energy: 0.795 local terms energy: -142.544445 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -524.838948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.838948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.823524 (E_RNA) where: Base-Base interactions energy: -383.254 where: short stacking energy: -140.316 Base-Backbone interact. energy: 0.948 local terms energy: -146.517620 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 3.985 (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: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -523.456813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.456813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.036482 (E_RNA) where: Base-Base interactions energy: -389.032 where: short stacking energy: -142.360 Base-Backbone interact. energy: -0.798 local terms energy: -135.590937 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -504.951912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.951912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.545381 (E_RNA) where: Base-Base interactions energy: -365.314 where: short stacking energy: -139.294 Base-Backbone interact. energy: -1.583 local terms energy: -141.648386 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -38.804 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: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -482.449972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.449972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.089953 (E_RNA) where: Base-Base interactions energy: -360.013 where: short stacking energy: -134.028 Base-Backbone interact. energy: -0.892 local terms energy: -123.184906 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -391.957836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.957836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.469836 (E_RNA) where: Base-Base interactions energy: -290.280 where: short stacking energy: -106.234 Base-Backbone interact. energy: 1.836 local terms energy: -111.025955 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 7.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -388.370456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.370456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.628732 (E_RNA) where: Base-Base interactions energy: -301.624 where: short stacking energy: -95.607 Base-Backbone interact. energy: 2.559 local terms energy: -95.564144 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -24.322 Dist. restrs. and SS energy: 6.258 (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: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -599.373408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.373408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.771472 (E_RNA) where: Base-Base interactions energy: -433.101 where: short stacking energy: -168.576 Base-Backbone interact. energy: -0.001 local terms energy: -166.669810 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -47.109 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: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -557.024254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.024254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.690273 (E_RNA) where: Base-Base interactions energy: -408.573 where: short stacking energy: -153.551 Base-Backbone interact. energy: 1.014 local terms energy: -150.130902 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -40.553 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: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -578.213331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.213331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.559960 (E_RNA) where: Base-Base interactions energy: -424.265 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.009 local terms energy: -154.729181 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -554.154488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.154488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.791753 (E_RNA) where: Base-Base interactions energy: -408.050 where: short stacking energy: -152.120 Base-Backbone interact. energy: -1.004 local terms energy: -145.738099 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -524.016583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.016583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.141998 (E_RNA) where: Base-Base interactions energy: -388.465 where: short stacking energy: -146.283 Base-Backbone interact. energy: -0.349 local terms energy: -138.328262 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 3.125 (S_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: 145 Temperature: 1.150000 Total energy: -523.624481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.624481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.220916 (E_RNA) where: Base-Base interactions energy: -378.489 where: short stacking energy: -141.487 Base-Backbone interact. energy: -0.702 local terms energy: -147.030702 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -500.278456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.278456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.623276 (E_RNA) where: Base-Base interactions energy: -366.483 where: short stacking energy: -135.472 Base-Backbone interact. energy: -1.068 local terms energy: -135.071504 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -404.495186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.495186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.849624 (E_RNA) where: Base-Base interactions energy: -298.501 where: short stacking energy: -104.170 Base-Backbone interact. energy: 1.011 local terms energy: -114.359976 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -25.597 Dist. restrs. and SS energy: 7.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -479.325172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.325172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.149369 (E_RNA) where: Base-Base interactions energy: -368.747 where: short stacking energy: -134.850 Base-Backbone interact. energy: 4.039 local terms energy: -116.442031 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -400.108504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.108504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.086035 (E_RNA) where: Base-Base interactions energy: -312.128 where: short stacking energy: -111.507 Base-Backbone interact. energy: 0.081 local terms energy: -102.038794 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 13.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -597.859334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.859334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.931682 (E_RNA) where: Base-Base interactions energy: -439.786 where: short stacking energy: -168.760 Base-Backbone interact. energy: -0.001 local terms energy: -158.144651 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -51.652 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: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -551.003584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.003584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.789758 (E_RNA) where: Base-Base interactions energy: -406.244 where: short stacking energy: -154.023 Base-Backbone interact. energy: 2.593 local terms energy: -148.138851 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -44.595 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -549.624834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.624834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.421500 (E_RNA) where: Base-Base interactions energy: -399.077 where: short stacking energy: -143.874 Base-Backbone interact. energy: -0.009 local terms energy: -151.335798 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -37.235 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: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -583.402047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.402047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.525531 (E_RNA) where: Base-Base interactions energy: -426.896 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.001 local terms energy: -157.292012 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -525.235264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.235264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.012841 (E_RNA) where: Base-Base interactions energy: -375.993 where: short stacking energy: -141.485 Base-Backbone interact. energy: -0.100 local terms energy: -150.919321 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -516.840401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.840401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.271465 (E_RNA) where: Base-Base interactions energy: -384.019 where: short stacking energy: -143.284 Base-Backbone interact. energy: 0.812 local terms energy: -136.064867 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -497.455152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.455152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.418058 (E_RNA) where: Base-Base interactions energy: -373.981 where: short stacking energy: -127.834 Base-Backbone interact. energy: 0.338 local terms energy: -125.774858 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -410.961573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.961573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.566151 (E_RNA) where: Base-Base interactions energy: -300.763 where: short stacking energy: -114.696 Base-Backbone interact. energy: 0.636 local terms energy: -123.438780 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -28.705 Dist. restrs. and SS energy: 12.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -475.271587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.271587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.647164 (E_RNA) where: Base-Base interactions energy: -355.775 where: short stacking energy: -129.855 Base-Backbone interact. energy: 0.099 local terms energy: -121.970514 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -407.953276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.953276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.470746 (E_RNA) where: Base-Base interactions energy: -300.291 where: short stacking energy: -110.623 Base-Backbone interact. energy: -1.047 local terms energy: -113.133293 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -29.930 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -586.050459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.050459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.474645 (E_RNA) where: Base-Base interactions energy: -425.106 where: short stacking energy: -163.631 Base-Backbone interact. energy: -0.042 local terms energy: -161.326337 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -556.798409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.798409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.131798 (E_RNA) where: Base-Base interactions energy: -417.322 where: short stacking energy: -152.513 Base-Backbone interact. energy: 3.934 local terms energy: -143.743549 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -544.111983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.111983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.813939 (E_RNA) where: Base-Base interactions energy: -398.579 where: short stacking energy: -145.972 Base-Backbone interact. energy: -1.026 local terms energy: -145.209256 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -42.896 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -546.952853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.952853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.669999 (E_RNA) where: Base-Base interactions energy: -404.582 where: short stacking energy: -154.626 Base-Backbone interact. energy: 1.297 local terms energy: -144.385406 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -568.555079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.555079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.850850 (E_RNA) where: Base-Base interactions energy: -415.317 where: short stacking energy: -160.535 Base-Backbone interact. energy: -0.002 local terms energy: -154.599321 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -519.130854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.130854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.473012 (E_RNA) where: Base-Base interactions energy: -379.931 where: short stacking energy: -146.831 Base-Backbone interact. energy: 1.622 local terms energy: -143.164082 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -508.363090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.363090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.828333 (E_RNA) where: Base-Base interactions energy: -377.487 where: short stacking energy: -131.248 Base-Backbone interact. energy: -0.892 local terms energy: -133.449525 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -35.576 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: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -484.691719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.691719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.250870 (E_RNA) where: Base-Base interactions energy: -368.083 where: short stacking energy: -130.550 Base-Backbone interact. energy: 1.483 local terms energy: -118.651028 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -401.148996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.148996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.023781 (E_RNA) where: Base-Base interactions energy: -306.663 where: short stacking energy: -114.853 Base-Backbone interact. energy: -1.550 local terms energy: -105.810371 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -10.495 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -29.591 Dist. restrs. and SS energy: 12.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -405.206029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.206029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.383805 (E_RNA) where: Base-Base interactions energy: -301.715 where: short stacking energy: -92.449 Base-Backbone interact. energy: 3.685 local terms energy: -118.353699 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -25.943 Dist. restrs. and SS energy: 11.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -595.730774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.730774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.100672 (E_RNA) where: Base-Base interactions energy: -438.994 where: short stacking energy: -169.141 Base-Backbone interact. energy: -0.002 local terms energy: -157.104778 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -49.846 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: 148 Temperature: 0.950000 Total energy: -556.654986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.654986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.381973 (E_RNA) where: Base-Base interactions energy: -399.894 where: short stacking energy: -142.790 Base-Backbone interact. energy: 0.051 local terms energy: -157.539097 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -41.166 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: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -549.901304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.901304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.123466 (E_RNA) where: Base-Base interactions energy: -408.541 where: short stacking energy: -146.479 Base-Backbone interact. energy: -1.374 local terms energy: -140.207991 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -542.783027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.783027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.142719 (E_RNA) where: Base-Base interactions energy: -398.172 where: short stacking energy: -145.570 Base-Backbone interact. energy: -0.063 local terms energy: -144.908341 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -42.972 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: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -578.453035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.453035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.053094 (E_RNA) where: Base-Base interactions energy: -422.719 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.164 local terms energy: -156.169441 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -512.283594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.283594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.156162 (E_RNA) where: Base-Base interactions energy: -388.596 where: short stacking energy: -152.151 Base-Backbone interact. energy: 1.277 local terms energy: -125.836609 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -489.579491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.579491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.274330 (E_RNA) where: Base-Base interactions energy: -363.790 where: short stacking energy: -130.407 Base-Backbone interact. energy: -1.279 local terms energy: -130.205251 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -490.350126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.350126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.454327 (E_RNA) where: Base-Base interactions energy: -374.598 where: short stacking energy: -130.594 Base-Backbone interact. energy: 0.004 local terms energy: -117.860240 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -408.232196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.232196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.953812 (E_RNA) where: Base-Base interactions energy: -296.689 where: short stacking energy: -110.942 Base-Backbone interact. energy: 0.590 local terms energy: -123.855426 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -26.982 Dist. restrs. and SS energy: 11.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -370.491599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.491599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.851923 (E_RNA) where: Base-Base interactions energy: -269.281 where: short stacking energy: -107.088 Base-Backbone interact. energy: -0.568 local terms energy: -111.002915 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -28.182 Dist. restrs. and SS energy: 10.360 (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: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -598.541820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.541820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.866948 (E_RNA) where: Base-Base interactions energy: -431.863 where: short stacking energy: -164.036 Base-Backbone interact. energy: -0.001 local terms energy: -167.002940 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -49.007 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: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -559.303310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.303310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.763211 (E_RNA) where: Base-Base interactions energy: -404.738 where: short stacking energy: -151.556 Base-Backbone interact. energy: -0.734 local terms energy: -155.290841 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -537.615749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.615749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.733993 (E_RNA) where: Base-Base interactions energy: -387.452 where: short stacking energy: -145.098 Base-Backbone interact. energy: -0.591 local terms energy: -150.690679 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -41.559 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: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -565.666996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.666996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.146343 (E_RNA) where: Base-Base interactions energy: -412.500 where: short stacking energy: -154.369 Base-Backbone interact. energy: -0.001 local terms energy: -153.696272 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -532.013182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.013182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.462522 (E_RNA) where: Base-Base interactions energy: -391.485 where: short stacking energy: -144.409 Base-Backbone interact. energy: 3.545 local terms energy: -144.522099 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -40.764 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -524.479685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.479685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.495200 (E_RNA) where: Base-Base interactions energy: -384.785 where: short stacking energy: -141.323 Base-Backbone interact. energy: 1.545 local terms energy: -142.398132 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -530.483939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.483939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.342921 (E_RNA) where: Base-Base interactions energy: -390.699 where: short stacking energy: -146.400 Base-Backbone interact. energy: 0.427 local terms energy: -141.070088 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -481.849363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.849363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.881088 (E_RNA) where: Base-Base interactions energy: -366.627 where: short stacking energy: -133.052 Base-Backbone interact. energy: 0.836 local terms energy: -119.090128 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -414.487629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.487629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.619750 (E_RNA) where: Base-Base interactions energy: -297.675 where: short stacking energy: -105.440 Base-Backbone interact. energy: 0.558 local terms energy: -124.502909 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -29.923 Dist. restrs. and SS energy: 7.132 (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: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -385.433895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.433895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.120938 (E_RNA) where: Base-Base interactions energy: -296.328 where: short stacking energy: -111.140 Base-Backbone interact. energy: -0.605 local terms energy: -102.188199 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -27.007 Dist. restrs. and SS energy: 13.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -593.402595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.402595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.136692 (E_RNA) where: Base-Base interactions energy: -436.439 where: short stacking energy: -171.738 Base-Backbone interact. energy: -0.043 local terms energy: -157.655093 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -51.078 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: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -548.588539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.588539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.921700 (E_RNA) where: Base-Base interactions energy: -413.890 where: short stacking energy: -149.603 Base-Backbone interact. energy: 2.026 local terms energy: -137.057514 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -35.664 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: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -580.975934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.975934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.259409 (E_RNA) where: Base-Base interactions energy: -424.870 where: short stacking energy: -157.417 Base-Backbone interact. energy: -0.005 local terms energy: -157.425955 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -535.348808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.348808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.738591 (E_RNA) where: Base-Base interactions energy: -394.304 where: short stacking energy: -146.815 Base-Backbone interact. energy: -1.574 local terms energy: -139.860408 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -513.133369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.133369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.532395 (E_RNA) where: Base-Base interactions energy: -387.700 where: short stacking energy: -138.116 Base-Backbone interact. energy: 1.998 local terms energy: -127.829748 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -518.109946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.109946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.552215 (E_RNA) where: Base-Base interactions energy: -378.886 where: short stacking energy: -135.511 Base-Backbone interact. energy: -0.781 local terms energy: -141.884745 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -41.410 Dist. restrs. and SS energy: 3.442 (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: 150 Temperature: 1.200000 Total energy: -495.092167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.092167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.743765 (E_RNA) where: Base-Base interactions energy: -364.759 where: short stacking energy: -133.191 Base-Backbone interact. energy: -1.433 local terms energy: -131.551152 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -491.663333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.663333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.747835 (E_RNA) where: Base-Base interactions energy: -349.850 where: short stacking energy: -130.140 Base-Backbone interact. energy: 0.584 local terms energy: -145.481368 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -400.006552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.006552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.036898 (E_RNA) where: Base-Base interactions energy: -308.139 where: short stacking energy: -103.001 Base-Backbone interact. energy: -0.409 local terms energy: -96.488518 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -5.361 tors. eta vs tors. theta energy: -29.066 Dist. restrs. and SS energy: 5.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -383.335272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.335272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.230116 (E_RNA) where: Base-Base interactions energy: -291.474 where: short stacking energy: -103.460 Base-Backbone interact. energy: 1.168 local terms energy: -104.923610 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -24.111 Dist. restrs. and SS energy: 11.895 (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: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -595.804549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.804549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.270081 (E_RNA) where: Base-Base interactions energy: -423.979 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.000 local terms energy: -172.291283 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -52.650 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: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -578.566376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.566376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.027628 (E_RNA) where: Base-Base interactions energy: -420.590 where: short stacking energy: -172.533 Base-Backbone interact. energy: -0.040 local terms energy: -158.397122 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -50.646 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: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -527.261651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.261651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.646317 (E_RNA) where: Base-Base interactions energy: -393.849 where: short stacking energy: -146.482 Base-Backbone interact. energy: -0.778 local terms energy: -135.019011 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -548.918188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.918188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.402893 (E_RNA) where: Base-Base interactions energy: -401.617 where: short stacking energy: -147.144 Base-Backbone interact. energy: 1.907 local terms energy: -149.692598 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -533.027374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.027374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.280084 (E_RNA) where: Base-Base interactions energy: -397.075 where: short stacking energy: -142.802 Base-Backbone interact. energy: -0.967 local terms energy: -135.897945 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -506.271304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.271304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.096324 (E_RNA) where: Base-Base interactions energy: -373.530 where: short stacking energy: -135.311 Base-Backbone interact. energy: -0.914 local terms energy: -132.652054 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -39.016 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: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -489.755912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.755912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.388397 (E_RNA) where: Base-Base interactions energy: -357.992 where: short stacking energy: -131.826 Base-Backbone interact. energy: 1.595 local terms energy: -136.990683 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -39.047 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: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -483.458082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.458082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.660679 (E_RNA) where: Base-Base interactions energy: -352.754 where: short stacking energy: -128.889 Base-Backbone interact. energy: -0.763 local terms energy: -132.143882 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -397.978451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.978451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.942892 (E_RNA) where: Base-Base interactions energy: -301.390 where: short stacking energy: -102.916 Base-Backbone interact. energy: 1.973 local terms energy: -107.526748 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -25.919 Dist. restrs. and SS energy: 8.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -381.868486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.868486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.144874 (E_RNA) where: Base-Base interactions energy: -280.270 where: short stacking energy: -105.664 Base-Backbone interact. energy: 2.440 local terms energy: -114.314831 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -26.573 Dist. restrs. and SS energy: 10.276 (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: 152 Temperature: 0.900000 Total energy: -593.249223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.249223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.594210 (E_RNA) where: Base-Base interactions energy: -429.325 where: short stacking energy: -167.118 Base-Backbone interact. energy: -0.042 local terms energy: -164.227676 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -48.356 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: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -587.708232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.708232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.023834 (E_RNA) where: Base-Base interactions energy: -431.176 where: short stacking energy: -165.632 Base-Backbone interact. energy: -0.004 local terms energy: -156.844255 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -50.338 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: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -540.017231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.017231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.767955 (E_RNA) where: Base-Base interactions energy: -393.021 where: short stacking energy: -142.435 Base-Backbone interact. energy: -1.604 local terms energy: -147.143237 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -537.106191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.106191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.540322 (E_RNA) where: Base-Base interactions energy: -397.270 where: short stacking energy: -144.051 Base-Backbone interact. energy: 2.338 local terms energy: -142.608506 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -41.625 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -515.326164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.326164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.610663 (E_RNA) where: Base-Base interactions energy: -382.125 where: short stacking energy: -139.937 Base-Backbone interact. energy: 1.556 local terms energy: -137.435620 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -505.635622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.635622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.990423 (E_RNA) where: Base-Base interactions energy: -378.829 where: short stacking energy: -140.775 Base-Backbone interact. energy: 0.300 local terms energy: -128.461790 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -490.135280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.135280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.147833 (E_RNA) where: Base-Base interactions energy: -356.612 where: short stacking energy: -130.194 Base-Backbone interact. energy: -0.050 local terms energy: -134.486038 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -36.426 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: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -491.664036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.664036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.401615 (E_RNA) where: Base-Base interactions energy: -366.756 where: short stacking energy: -137.731 Base-Backbone interact. energy: 2.360 local terms energy: -129.005125 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -424.364917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.364917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.567834 (E_RNA) where: Base-Base interactions energy: -309.994 where: short stacking energy: -118.427 Base-Backbone interact. energy: -1.073 local terms energy: -123.501405 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -33.309 Dist. restrs. and SS energy: 10.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -387.041723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.041723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.264506 (E_RNA) where: Base-Base interactions energy: -288.782 where: short stacking energy: -101.942 Base-Backbone interact. energy: -0.305 local terms energy: -110.177050 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -27.161 Dist. restrs. and SS energy: 12.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -587.895893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.895893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.177814 (E_RNA) where: Base-Base interactions energy: -424.949 where: short stacking energy: -162.360 Base-Backbone interact. energy: -0.001 local terms energy: -163.228494 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -592.217895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.217895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.429148 (E_RNA) where: Base-Base interactions energy: -428.150 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.012 local terms energy: -164.267212 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -544.868080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.868080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.136497 (E_RNA) where: Base-Base interactions energy: -398.894 where: short stacking energy: -148.423 Base-Backbone interact. energy: -2.308 local terms energy: -146.934694 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -526.782179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.782179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.442094 (E_RNA) where: Base-Base interactions energy: -395.187 where: short stacking energy: -137.677 Base-Backbone interact. energy: -0.103 local terms energy: -134.512183 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.360 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -525.062847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.062847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.165994 (E_RNA) where: Base-Base interactions energy: -381.017 where: short stacking energy: -140.588 Base-Backbone interact. energy: 1.962 local terms energy: -149.111337 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 3.103 (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: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -509.449597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.449597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.487643 (E_RNA) where: Base-Base interactions energy: -382.970 where: short stacking energy: -144.979 Base-Backbone interact. energy: -0.527 local terms energy: -126.991062 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -37.871 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: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -506.042948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.042948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.188088 (E_RNA) where: Base-Base interactions energy: -358.718 where: short stacking energy: -127.589 Base-Backbone interact. energy: -0.942 local terms energy: -149.527638 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -520.642055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.642055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.052472 (E_RNA) where: Base-Base interactions energy: -388.543 where: short stacking energy: -144.828 Base-Backbone interact. energy: -0.857 local terms energy: -132.652576 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -40.617 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: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -410.773105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.773105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.735692 (E_RNA) where: Base-Base interactions energy: -311.558 where: short stacking energy: -114.012 Base-Backbone interact. energy: 5.525 local terms energy: -112.702336 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 7.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -383.731316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.731316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.655333 (E_RNA) where: Base-Base interactions energy: -301.680 where: short stacking energy: -111.508 Base-Backbone interact. energy: 0.204 local terms energy: -101.178963 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 18.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -590.354681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.354681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.881938 (E_RNA) where: Base-Base interactions energy: -426.833 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.004 local terms energy: -164.044306 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -591.180888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.180888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.224429 (E_RNA) where: Base-Base interactions energy: -431.392 where: short stacking energy: -164.688 Base-Backbone interact. energy: -0.255 local terms energy: -159.577495 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -543.625126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.625126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.212878 (E_RNA) where: Base-Base interactions energy: -400.092 where: short stacking energy: -143.863 Base-Backbone interact. energy: -1.424 local terms energy: -142.781632 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -40.355 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -529.202642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.202642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.387786 (E_RNA) where: Base-Base interactions energy: -394.263 where: short stacking energy: -148.970 Base-Backbone interact. energy: -1.882 local terms energy: -134.242893 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -40.318 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: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -510.242478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.242478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.820030 (E_RNA) where: Base-Base interactions energy: -380.896 where: short stacking energy: -143.291 Base-Backbone interact. energy: -0.019 local terms energy: -130.904843 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -495.896913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.896913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.600921 (E_RNA) where: Base-Base interactions energy: -365.484 where: short stacking energy: -130.334 Base-Backbone interact. energy: -0.793 local terms energy: -134.323636 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -32.244 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: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -481.115254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.115254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.922620 (E_RNA) where: Base-Base interactions energy: -355.760 where: short stacking energy: -123.263 Base-Backbone interact. energy: 1.682 local terms energy: -131.845083 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 4.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -491.789435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.789435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.803709 (E_RNA) where: Base-Base interactions energy: -363.953 where: short stacking energy: -135.608 Base-Backbone interact. energy: 1.924 local terms energy: -131.774405 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -417.512368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.512368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.910711 (E_RNA) where: Base-Base interactions energy: -310.321 where: short stacking energy: -110.909 Base-Backbone interact. energy: -0.756 local terms energy: -117.833587 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 11.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -381.015067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.015067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.031182 (E_RNA) where: Base-Base interactions energy: -292.800 where: short stacking energy: -106.733 Base-Backbone interact. energy: 2.879 local terms energy: -99.110144 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: 8.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -596.349491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.349491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.677388 (E_RNA) where: Base-Base interactions energy: -426.478 where: short stacking energy: -162.254 Base-Backbone interact. energy: 0.953 local terms energy: -171.152281 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -51.800 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: 155 Temperature: 0.950000 Total energy: -587.962603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.962603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.159846 (E_RNA) where: Base-Base interactions energy: -421.292 where: short stacking energy: -160.855 Base-Backbone interact. energy: -0.001 local terms energy: -166.867668 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -48.820 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: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -541.977951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.977951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.684183 (E_RNA) where: Base-Base interactions energy: -394.653 where: short stacking energy: -146.825 Base-Backbone interact. energy: -0.639 local terms energy: -148.256918 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -534.157419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.157419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.313088 (E_RNA) where: Base-Base interactions energy: -391.534 where: short stacking energy: -141.999 Base-Backbone interact. energy: -1.198 local terms energy: -143.580452 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -510.018132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.018132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.805315 (E_RNA) where: Base-Base interactions energy: -371.092 where: short stacking energy: -137.514 Base-Backbone interact. energy: -0.337 local terms energy: -141.376865 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -533.940620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.940620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.356115 (E_RNA) where: Base-Base interactions energy: -393.739 where: short stacking energy: -153.333 Base-Backbone interact. energy: -0.373 local terms energy: -140.243595 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -503.877276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.877276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.230606 (E_RNA) where: Base-Base interactions energy: -373.880 where: short stacking energy: -139.057 Base-Backbone interact. energy: -0.386 local terms energy: -130.964348 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -509.550229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.550229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.702096 (E_RNA) where: Base-Base interactions energy: -379.065 where: short stacking energy: -133.380 Base-Backbone interact. energy: -0.823 local terms energy: -130.813871 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -442.022351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.022351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.066763 (E_RNA) where: Base-Base interactions energy: -319.748 where: short stacking energy: -113.274 Base-Backbone interact. energy: -0.691 local terms energy: -127.628308 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -27.970 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -377.032283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.032283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.308208 (E_RNA) where: Base-Base interactions energy: -290.963 where: short stacking energy: -103.436 Base-Backbone interact. energy: -0.626 local terms energy: -102.719332 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -26.328 Dist. restrs. and SS energy: 17.276 (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: 156 Temperature: 0.900000 Total energy: -592.373153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.373153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.537470 (E_RNA) where: Base-Base interactions energy: -431.047 where: short stacking energy: -169.362 Base-Backbone interact. energy: -0.002 local terms energy: -161.488859 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -50.891 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: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -583.253868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.253868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.344667 (E_RNA) where: Base-Base interactions energy: -420.321 where: short stacking energy: -163.895 Base-Backbone interact. energy: -0.314 local terms energy: -162.708860 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -50.832 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: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -538.385926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.385926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.610226 (E_RNA) where: Base-Base interactions energy: -392.510 where: short stacking energy: -144.806 Base-Backbone interact. energy: -1.332 local terms energy: -147.767812 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -532.984400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.984400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.847555 (E_RNA) where: Base-Base interactions energy: -389.021 where: short stacking energy: -144.071 Base-Backbone interact. energy: -0.874 local terms energy: -147.100106 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -513.345012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.345012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.274810 (E_RNA) where: Base-Base interactions energy: -373.962 where: short stacking energy: -136.980 Base-Backbone interact. energy: 0.717 local terms energy: -141.029324 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -501.466223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.466223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.698237 (E_RNA) where: Base-Base interactions energy: -372.828 where: short stacking energy: -141.758 Base-Backbone interact. energy: 1.352 local terms energy: -131.222925 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -520.875672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.875672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.706925 (E_RNA) where: Base-Base interactions energy: -390.778 where: short stacking energy: -144.249 Base-Backbone interact. energy: 1.161 local terms energy: -133.089312 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -521.802703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.802703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.350607 (E_RNA) where: Base-Base interactions energy: -376.441 where: short stacking energy: -135.520 Base-Backbone interact. energy: -0.134 local terms energy: -149.775670 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -454.894180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.894180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.466168 (E_RNA) where: Base-Base interactions energy: -337.263 where: short stacking energy: -128.293 Base-Backbone interact. energy: 0.528 local terms energy: -126.731610 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 8.572 (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: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -418.515243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.515243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.974330 (E_RNA) where: Base-Base interactions energy: -310.599 where: short stacking energy: -115.168 Base-Backbone interact. energy: -0.547 local terms energy: -115.827980 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -30.900 Dist. restrs. and SS energy: 8.459 (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: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -598.831460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.831460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.986430 (E_RNA) where: Base-Base interactions energy: -432.858 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.003 local terms energy: -166.124887 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -52.022 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: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -579.887260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.887260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.296810 (E_RNA) where: Base-Base interactions energy: -421.704 where: short stacking energy: -163.665 Base-Backbone interact. energy: -0.007 local terms energy: -158.585079 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -48.021 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: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -553.395905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.395905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.032051 (E_RNA) where: Base-Base interactions energy: -413.276 where: short stacking energy: -157.550 Base-Backbone interact. energy: 0.304 local terms energy: -141.060285 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -529.157903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.157903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.800359 (E_RNA) where: Base-Base interactions energy: -383.764 where: short stacking energy: -141.664 Base-Backbone interact. energy: -0.413 local terms energy: -148.623290 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -527.645581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.645581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.636198 (E_RNA) where: Base-Base interactions energy: -387.886 where: short stacking energy: -143.730 Base-Backbone interact. energy: -0.921 local terms energy: -141.397318 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -513.736267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.736267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.936856 (E_RNA) where: Base-Base interactions energy: -393.025 where: short stacking energy: -142.598 Base-Backbone interact. energy: -0.349 local terms energy: -120.562665 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -39.580 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: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -495.550813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.550813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.477459 (E_RNA) where: Base-Base interactions energy: -368.853 where: short stacking energy: -131.787 Base-Backbone interact. energy: 4.736 local terms energy: -133.360647 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -36.274 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: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -497.596798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.596798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.215102 (E_RNA) where: Base-Base interactions energy: -364.733 where: short stacking energy: -140.265 Base-Backbone interact. energy: -0.194 local terms energy: -133.288301 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -456.623775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.623775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.833908 (E_RNA) where: Base-Base interactions energy: -351.719 where: short stacking energy: -137.216 Base-Backbone interact. energy: -0.672 local terms energy: -112.443270 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 8.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -430.101726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.101726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.401968 (E_RNA) where: Base-Base interactions energy: -325.997 where: short stacking energy: -119.147 Base-Backbone interact. energy: -0.846 local terms energy: -112.559153 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -30.702 Dist. restrs. and SS energy: 9.300 (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: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -598.499712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.499712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.537772 (E_RNA) where: Base-Base interactions energy: -431.353 where: short stacking energy: -165.909 Base-Backbone interact. energy: -0.238 local terms energy: -166.946889 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -591.738201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.738201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.299581 (E_RNA) where: Base-Base interactions energy: -423.101 where: short stacking energy: -167.430 Base-Backbone interact. energy: -0.000 local terms energy: -169.198442 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -49.523 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: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -552.320095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.320095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.497099 (E_RNA) where: Base-Base interactions energy: -403.477 where: short stacking energy: -149.757 Base-Backbone interact. energy: -1.957 local terms energy: -147.063570 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -538.428210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.428210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.941073 (E_RNA) where: Base-Base interactions energy: -395.286 where: short stacking energy: -139.987 Base-Backbone interact. energy: -0.722 local terms energy: -144.932857 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -540.933819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.933819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.244589 (E_RNA) where: Base-Base interactions energy: -392.096 where: short stacking energy: -145.922 Base-Backbone interact. energy: -0.870 local terms energy: -149.010802 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -512.800462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.800462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.787198 (E_RNA) where: Base-Base interactions energy: -378.188 where: short stacking energy: -140.465 Base-Backbone interact. energy: 0.458 local terms energy: -136.057631 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -497.908651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.908651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.633819 (E_RNA) where: Base-Base interactions energy: -369.650 where: short stacking energy: -145.588 Base-Backbone interact. energy: -0.224 local terms energy: -132.759437 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -488.613099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.613099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.719100 (E_RNA) where: Base-Base interactions energy: -367.938 where: short stacking energy: -132.111 Base-Backbone interact. energy: 0.011 local terms energy: -121.792219 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -36.409 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -459.660460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.660460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.713624 (E_RNA) where: Base-Base interactions energy: -357.099 where: short stacking energy: -126.706 Base-Backbone interact. energy: 0.518 local terms energy: -109.132904 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -446.450990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.450990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.750996 (E_RNA) where: Base-Base interactions energy: -325.044 where: short stacking energy: -122.079 Base-Backbone interact. energy: -0.128 local terms energy: -122.578787 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -594.379217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.379217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.858955 (E_RNA) where: Base-Base interactions energy: -427.613 where: short stacking energy: -165.876 Base-Backbone interact. energy: -0.256 local terms energy: -166.989733 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -50.946 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: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -595.380444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.380444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.484069 (E_RNA) where: Base-Base interactions energy: -433.213 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.017 local terms energy: -162.253930 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -553.770482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.770482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.944270 (E_RNA) where: Base-Base interactions energy: -406.374 where: short stacking energy: -152.272 Base-Backbone interact. energy: -0.273 local terms energy: -147.296781 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -39.443 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: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -538.127709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.127709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.974807 (E_RNA) where: Base-Base interactions energy: -394.169 where: short stacking energy: -148.135 Base-Backbone interact. energy: -1.083 local terms energy: -145.043662 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -521.945005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.945005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.348195 (E_RNA) where: Base-Base interactions energy: -385.390 where: short stacking energy: -143.438 Base-Backbone interact. energy: 5.873 local terms energy: -142.831778 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -39.593 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: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -509.710840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.710840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.996943 (E_RNA) where: Base-Base interactions energy: -377.098 where: short stacking energy: -140.041 Base-Backbone interact. energy: -1.353 local terms energy: -131.545270 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -39.293 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: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -520.407831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.407831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.591812 (E_RNA) where: Base-Base interactions energy: -380.887 where: short stacking energy: -139.869 Base-Backbone interact. energy: -1.213 local terms energy: -139.492209 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -473.390179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.390179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.926857 (E_RNA) where: Base-Base interactions energy: -346.918 where: short stacking energy: -125.549 Base-Backbone interact. energy: -0.217 local terms energy: -130.520950 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -443.500321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.500321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.113759 (E_RNA) where: Base-Base interactions energy: -349.884 where: short stacking energy: -118.576 Base-Backbone interact. energy: 0.323 local terms energy: -101.552852 where: bonds (distance) C4'-P energy: -11.243 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -31.314 Dist. restrs. and SS energy: 7.613 (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: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -440.150200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.150200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.190627 (E_RNA) where: Base-Base interactions energy: -348.529 where: short stacking energy: -126.924 Base-Backbone interact. energy: 5.826 local terms energy: -101.488272 where: bonds (distance) C4'-P energy: -9.199 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -592.986868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.986868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.296155 (E_RNA) where: Base-Base interactions energy: -427.625 where: short stacking energy: -166.687 Base-Backbone interact. energy: -0.238 local terms energy: -165.432199 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -589.927451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.927451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.286543 (E_RNA) where: Base-Base interactions energy: -424.913 where: short stacking energy: -165.579 Base-Backbone interact. energy: -0.007 local terms energy: -165.744033 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -553.086482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.086482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.332079 (E_RNA) where: Base-Base interactions energy: -417.261 where: short stacking energy: -152.521 Base-Backbone interact. energy: -0.657 local terms energy: -136.414213 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -536.598984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.598984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.124793 (E_RNA) where: Base-Base interactions energy: -397.266 where: short stacking energy: -147.247 Base-Backbone interact. energy: -0.935 local terms energy: -140.044564 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -529.549808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.549808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.820646 (E_RNA) where: Base-Base interactions energy: -392.720 where: short stacking energy: -144.072 Base-Backbone interact. energy: -0.133 local terms energy: -136.967252 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -38.727 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: 160 Temperature: 1.150000 Total energy: -527.146093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.146093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.595734 (E_RNA) where: Base-Base interactions energy: -392.330 where: short stacking energy: -142.468 Base-Backbone interact. energy: 0.634 local terms energy: -135.899196 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -508.690559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.690559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.471537 (E_RNA) where: Base-Base interactions energy: -382.003 where: short stacking energy: -138.936 Base-Backbone interact. energy: -1.784 local terms energy: -125.685012 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -37.087 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: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -477.055519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.055519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.692948 (E_RNA) where: Base-Base interactions energy: -348.478 where: short stacking energy: -131.631 Base-Backbone interact. energy: -0.801 local terms energy: -129.413939 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -458.811382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.811382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.253024 (E_RNA) where: Base-Base interactions energy: -328.831 where: short stacking energy: -118.763 Base-Backbone interact. energy: 0.044 local terms energy: -135.465605 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 5.442 (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: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -442.366928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.366928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.261106 (E_RNA) where: Base-Base interactions energy: -340.048 where: short stacking energy: -125.494 Base-Backbone interact. energy: -0.758 local terms energy: -110.455255 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 8.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -595.202810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.202810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.355225 (E_RNA) where: Base-Base interactions energy: -432.165 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.002 local terms energy: -163.188418 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -597.005256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.005256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.296135 (E_RNA) where: Base-Base interactions energy: -437.801 where: short stacking energy: -170.405 Base-Backbone interact. energy: -0.001 local terms energy: -159.494595 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -540.452628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.452628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.257765 (E_RNA) where: Base-Base interactions energy: -401.357 where: short stacking energy: -147.928 Base-Backbone interact. energy: -1.362 local terms energy: -139.539053 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -539.478540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.478540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.916685 (E_RNA) where: Base-Base interactions energy: -395.827 where: short stacking energy: -146.686 Base-Backbone interact. energy: 1.895 local terms energy: -145.984896 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -41.460 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: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -519.316243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.316243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.450992 (E_RNA) where: Base-Base interactions energy: -388.299 where: short stacking energy: -141.821 Base-Backbone interact. energy: 1.794 local terms energy: -134.613665 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -521.014999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.014999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.551793 (E_RNA) where: Base-Base interactions energy: -387.646 where: short stacking energy: -142.606 Base-Backbone interact. energy: -0.616 local terms energy: -134.289547 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -515.675124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.675124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.703009 (E_RNA) where: Base-Base interactions energy: -386.615 where: short stacking energy: -137.742 Base-Backbone interact. energy: -0.429 local terms energy: -129.658892 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -36.339 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: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -473.224067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.224067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.986798 (E_RNA) where: Base-Base interactions energy: -341.913 where: short stacking energy: -111.885 Base-Backbone interact. energy: 0.178 local terms energy: -134.833931 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -468.076628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.076628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.182151 (E_RNA) where: Base-Base interactions energy: -351.917 where: short stacking energy: -133.064 Base-Backbone interact. energy: 0.536 local terms energy: -120.800922 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 4.106 (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: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -458.836363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.836363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.480906 (E_RNA) where: Base-Base interactions energy: -339.600 where: short stacking energy: -121.739 Base-Backbone interact. energy: -0.015 local terms energy: -122.865985 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -592.771079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.771079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.936128 (E_RNA) where: Base-Base interactions energy: -431.707 where: short stacking energy: -165.770 Base-Backbone interact. energy: -0.022 local terms energy: -161.763513 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.165 (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: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -589.870046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.870046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.161497 (E_RNA) where: Base-Base interactions energy: -424.545 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.002 local terms energy: -165.614879 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -542.555457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.555457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.481663 (E_RNA) where: Base-Base interactions energy: -389.618 where: short stacking energy: -151.324 Base-Backbone interact. energy: 1.416 local terms energy: -156.279461 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -42.930 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -527.030478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.030478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.257787 (E_RNA) where: Base-Base interactions energy: -388.534 where: short stacking energy: -138.732 Base-Backbone interact. energy: 0.371 local terms energy: -141.272551 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -520.044262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.044262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.901875 (E_RNA) where: Base-Base interactions energy: -385.204 where: short stacking energy: -144.242 Base-Backbone interact. energy: -2.232 local terms energy: -137.549538 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.084 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -521.138357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.138357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.621699 (E_RNA) where: Base-Base interactions energy: -383.956 where: short stacking energy: -133.364 Base-Backbone interact. energy: -0.118 local terms energy: -137.547308 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -37.311 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: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -526.567967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.567967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.529240 (E_RNA) where: Base-Base interactions energy: -394.761 where: short stacking energy: -148.421 Base-Backbone interact. energy: -0.546 local terms energy: -134.222117 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -38.058 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: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -466.736465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.736465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.967917 (E_RNA) where: Base-Base interactions energy: -359.656 where: short stacking energy: -125.855 Base-Backbone interact. energy: 0.179 local terms energy: -108.490272 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -6.733 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -462.148628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.148628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.182751 (E_RNA) where: Base-Base interactions energy: -346.358 where: short stacking energy: -125.217 Base-Backbone interact. energy: 2.575 local terms energy: -122.399765 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -451.984504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.984504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.982914 (E_RNA) where: Base-Base interactions energy: -331.546 where: short stacking energy: -120.314 Base-Backbone interact. energy: -0.257 local terms energy: -127.179909 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 6.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -597.999139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.999139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.435617 (E_RNA) where: Base-Base interactions energy: -432.068 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.003 local terms energy: -166.589455 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -584.547057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.547057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.152881 (E_RNA) where: Base-Base interactions energy: -421.029 where: short stacking energy: -159.064 Base-Backbone interact. energy: 1.184 local terms energy: -165.307436 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -51.352 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: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -537.309611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.309611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.356660 (E_RNA) where: Base-Base interactions energy: -398.539 where: short stacking energy: -146.524 Base-Backbone interact. energy: 1.677 local terms energy: -141.494475 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -39.523 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: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -545.576029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.576029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.166512 (E_RNA) where: Base-Base interactions energy: -394.840 where: short stacking energy: -142.015 Base-Backbone interact. energy: -1.252 local terms energy: -152.076763 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -525.417887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.417887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.954346 (E_RNA) where: Base-Base interactions energy: -393.600 where: short stacking energy: -141.162 Base-Backbone interact. energy: 2.297 local terms energy: -136.348774 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -525.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.260859 (E_RNA) where: Base-Base interactions energy: -384.585 where: short stacking energy: -143.207 Base-Backbone interact. energy: 4.158 local terms energy: -145.834074 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -41.392 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: 163 Temperature: 1.200000 Total energy: -500.634219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.634219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.743113 (E_RNA) where: Base-Base interactions energy: -379.609 where: short stacking energy: -140.501 Base-Backbone interact. energy: -0.206 local terms energy: -125.928143 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -494.965960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.965960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.642201 (E_RNA) where: Base-Base interactions energy: -371.709 where: short stacking energy: -131.467 Base-Backbone interact. energy: -1.255 local terms energy: -122.678327 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -38.518 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: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -466.979623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.979623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.349162 (E_RNA) where: Base-Base interactions energy: -338.255 where: short stacking energy: -131.556 Base-Backbone interact. energy: 2.697 local terms energy: -134.791956 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -449.319172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.319172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.894546 (E_RNA) where: Base-Base interactions energy: -337.962 where: short stacking energy: -123.451 Base-Backbone interact. energy: 0.726 local terms energy: -117.658370 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -592.782945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.782945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.099652 (E_RNA) where: Base-Base interactions energy: -430.115 where: short stacking energy: -164.262 Base-Backbone interact. energy: -0.575 local terms energy: -162.409067 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -589.566946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.566946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.046868 (E_RNA) where: Base-Base interactions energy: -427.429 where: short stacking energy: -167.379 Base-Backbone interact. energy: -0.002 local terms energy: -162.615120 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -52.002 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: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -543.414042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.414042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.911696 (E_RNA) where: Base-Base interactions energy: -402.133 where: short stacking energy: -148.222 Base-Backbone interact. energy: -1.185 local terms energy: -141.593667 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -40.701 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: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -543.276767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.276767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.830715 (E_RNA) where: Base-Base interactions energy: -399.042 where: short stacking energy: -147.123 Base-Backbone interact. energy: -1.521 local terms energy: -144.553005 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -518.672494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.672494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.887261 (E_RNA) where: Base-Base interactions energy: -384.936 where: short stacking energy: -141.609 Base-Backbone interact. energy: 0.534 local terms energy: -135.485438 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -512.496085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.496085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.043742 (E_RNA) where: Base-Base interactions energy: -383.702 where: short stacking energy: -138.299 Base-Backbone interact. energy: -1.285 local terms energy: -130.739766 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.683 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -505.117967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.117967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.566100 (E_RNA) where: Base-Base interactions energy: -377.791 where: short stacking energy: -136.541 Base-Backbone interact. energy: -1.500 local terms energy: -126.274861 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -483.962559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.962559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.622727 (E_RNA) where: Base-Base interactions energy: -351.815 where: short stacking energy: -119.614 Base-Backbone interact. energy: -0.641 local terms energy: -134.482341 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -37.816 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -455.760764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.760764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.133451 (E_RNA) where: Base-Base interactions energy: -347.377 where: short stacking energy: -130.457 Base-Backbone interact. energy: 0.356 local terms energy: -113.112559 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -32.937 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -446.150511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.150511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.963336 (E_RNA) where: Base-Base interactions energy: -325.384 where: short stacking energy: -120.994 Base-Backbone interact. energy: -0.252 local terms energy: -124.328077 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -589.704087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.704087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.343732 (E_RNA) where: Base-Base interactions energy: -422.958 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.242 local terms energy: -167.143576 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -51.918 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: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -582.632371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.632371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.996568 (E_RNA) where: Base-Base interactions energy: -427.796 where: short stacking energy: -164.074 Base-Backbone interact. energy: 0.075 local terms energy: -157.133758 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.859 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -530.739619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.739619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.968668 (E_RNA) where: Base-Base interactions energy: -391.890 where: short stacking energy: -146.238 Base-Backbone interact. energy: -1.548 local terms energy: -140.530592 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -539.259683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.259683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.616093 (E_RNA) where: Base-Base interactions energy: -406.552 where: short stacking energy: -150.933 Base-Backbone interact. energy: -0.725 local terms energy: -132.338421 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -536.955643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.955643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.756119 (E_RNA) where: Base-Base interactions energy: -400.550 where: short stacking energy: -151.639 Base-Backbone interact. energy: -0.835 local terms energy: -138.066824 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -513.534210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.534210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.879924 (E_RNA) where: Base-Base interactions energy: -382.760 where: short stacking energy: -138.043 Base-Backbone interact. energy: 4.313 local terms energy: -139.984500 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -43.636 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -500.800449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.800449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.203712 (E_RNA) where: Base-Base interactions energy: -364.674 where: short stacking energy: -134.079 Base-Backbone interact. energy: 0.028 local terms energy: -137.998952 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -484.934675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.934675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.924273 (E_RNA) where: Base-Base interactions energy: -357.875 where: short stacking energy: -129.622 Base-Backbone interact. energy: -1.501 local terms energy: -132.548473 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 6.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -476.202473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.202473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.270621 (E_RNA) where: Base-Base interactions energy: -351.979 where: short stacking energy: -131.460 Base-Backbone interact. energy: 0.208 local terms energy: -127.499474 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -40.040 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: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -447.331052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.331052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.635978 (E_RNA) where: Base-Base interactions energy: -335.520 where: short stacking energy: -123.405 Base-Backbone interact. energy: 1.167 local terms energy: -117.283488 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -32.712 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -591.073825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.073825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.298319 (E_RNA) where: Base-Base interactions energy: -424.094 where: short stacking energy: -161.860 Base-Backbone interact. energy: -0.575 local terms energy: -167.792204 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -591.204446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.204446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.565586 (E_RNA) where: Base-Base interactions energy: -429.783 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.279 local terms energy: -161.503326 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -556.551800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.551800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.987615 (E_RNA) where: Base-Base interactions energy: -406.757 where: short stacking energy: -153.220 Base-Backbone interact. energy: -0.982 local terms energy: -149.248562 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -528.793491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.793491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.021820 (E_RNA) where: Base-Base interactions energy: -392.649 where: short stacking energy: -142.191 Base-Backbone interact. energy: 0.407 local terms energy: -138.780092 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -529.240607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.240607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.220066 (E_RNA) where: Base-Base interactions energy: -385.095 where: short stacking energy: -139.531 Base-Backbone interact. energy: -0.705 local terms energy: -144.420610 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -39.869 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: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -524.488203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.488203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.702990 (E_RNA) where: Base-Base interactions energy: -391.931 where: short stacking energy: -140.234 Base-Backbone interact. energy: 1.854 local terms energy: -134.711536 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -496.146966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.146966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.849725 (E_RNA) where: Base-Base interactions energy: -363.228 where: short stacking energy: -136.338 Base-Backbone interact. energy: -0.396 local terms energy: -137.224964 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -493.390254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.390254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.088680 (E_RNA) where: Base-Base interactions energy: -365.088 where: short stacking energy: -131.696 Base-Backbone interact. energy: 0.985 local terms energy: -130.687184 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -464.196827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.196827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.634712 (E_RNA) where: Base-Base interactions energy: -349.083 where: short stacking energy: -126.338 Base-Backbone interact. energy: -0.121 local terms energy: -117.430997 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -35.027 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -456.872330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.872330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.082961 (E_RNA) where: Base-Base interactions energy: -344.434 where: short stacking energy: -124.135 Base-Backbone interact. energy: -0.833 local terms energy: -114.815782 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -595.596271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.596271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.083865 (E_RNA) where: Base-Base interactions energy: -431.663 where: short stacking energy: -168.754 Base-Backbone interact. energy: -0.560 local terms energy: -165.484881 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -588.426583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.426583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.696854 (E_RNA) where: Base-Base interactions energy: -424.046 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.134 local terms energy: -164.516240 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -51.271 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: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -542.428230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.428230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.924910 (E_RNA) where: Base-Base interactions energy: -403.155 where: short stacking energy: -150.783 Base-Backbone interact. energy: -1.125 local terms energy: -138.645668 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -39.560 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: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -541.450966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.450966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.419307 (E_RNA) where: Base-Base interactions energy: -384.795 where: short stacking energy: -141.627 Base-Backbone interact. energy: -1.422 local terms energy: -156.202578 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -43.167 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: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -532.912599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.912599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.191608 (E_RNA) where: Base-Base interactions energy: -381.039 where: short stacking energy: -142.913 Base-Backbone interact. energy: 0.162 local terms energy: -156.314577 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: 4.279 (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: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -514.645359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.645359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.787689 (E_RNA) where: Base-Base interactions energy: -379.437 where: short stacking energy: -144.702 Base-Backbone interact. energy: -0.499 local terms energy: -139.036154 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -513.252319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.252319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.973180 (E_RNA) where: Base-Base interactions energy: -374.115 where: short stacking energy: -142.408 Base-Backbone interact. energy: -1.170 local terms energy: -142.630614 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -41.998 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.942 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -464.970381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.970381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.382771 (E_RNA) where: Base-Base interactions energy: -363.583 where: short stacking energy: -126.473 Base-Backbone interact. energy: 1.737 local terms energy: -105.537348 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -32.962 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: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -481.346706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.346706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.329089 (E_RNA) where: Base-Base interactions energy: -371.001 where: short stacking energy: -133.158 Base-Backbone interact. energy: 2.156 local terms energy: -116.484069 where: bonds (distance) C4'-P energy: -8.912 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 3.982 (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: 167 Temperature: 1.350000 Total energy: -431.323619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.323619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.703687 (E_RNA) where: Base-Base interactions energy: -313.864 where: short stacking energy: -112.541 Base-Backbone interact. energy: 2.327 local terms energy: -123.166546 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -29.890 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -603.286093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.286093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.335566 (E_RNA) where: Base-Base interactions energy: -433.421 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.000 local terms energy: -169.914146 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -590.518506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.518506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.969699 (E_RNA) where: Base-Base interactions energy: -432.177 where: short stacking energy: -169.894 Base-Backbone interact. energy: -0.001 local terms energy: -160.476054 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -533.204441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.204441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.141736 (E_RNA) where: Base-Base interactions energy: -390.588 where: short stacking energy: -139.771 Base-Backbone interact. energy: 2.354 local terms energy: -147.907505 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -38.964 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: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -541.126765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.126765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.881462 (E_RNA) where: Base-Base interactions energy: -392.674 where: short stacking energy: -145.281 Base-Backbone interact. energy: -0.341 local terms energy: -148.866390 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -527.444589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.444589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.690536 (E_RNA) where: Base-Base interactions energy: -386.438 where: short stacking energy: -144.939 Base-Backbone interact. energy: 0.444 local terms energy: -144.696764 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -37.715 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: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -511.604088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.604088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.026054 (E_RNA) where: Base-Base interactions energy: -376.707 where: short stacking energy: -136.714 Base-Backbone interact. energy: -1.280 local terms energy: -138.038288 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 4.422 (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: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -481.122761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.122761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.091938 (E_RNA) where: Base-Base interactions energy: -357.052 where: short stacking energy: -130.202 Base-Backbone interact. energy: -0.322 local terms energy: -127.717594 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -510.667138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.667138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.872085 (E_RNA) where: Base-Base interactions energy: -374.115 where: short stacking energy: -133.293 Base-Backbone interact. energy: -1.109 local terms energy: -137.583352 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -492.581445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.581445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.761287 (E_RNA) where: Base-Base interactions energy: -346.270 where: short stacking energy: -126.156 Base-Backbone interact. energy: 2.268 local terms energy: -152.237001 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -448.410262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.410262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.430464 (E_RNA) where: Base-Base interactions energy: -340.294 where: short stacking energy: -126.394 Base-Backbone interact. energy: -0.163 local terms energy: -111.972898 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -592.559685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.559685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.839817 (E_RNA) where: Base-Base interactions energy: -433.524 where: short stacking energy: -171.455 Base-Backbone interact. energy: -0.001 local terms energy: -159.314882 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -47.872 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: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -588.393402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.393402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.858842 (E_RNA) where: Base-Base interactions energy: -427.464 where: short stacking energy: -164.575 Base-Backbone interact. energy: -0.002 local terms energy: -162.949627 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -536.015993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.015993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.418772 (E_RNA) where: Base-Base interactions energy: -393.191 where: short stacking energy: -145.124 Base-Backbone interact. energy: 0.064 local terms energy: -143.291495 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -41.287 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: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -537.260349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.260349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.730954 (E_RNA) where: Base-Base interactions energy: -386.344 where: short stacking energy: -139.328 Base-Backbone interact. energy: -1.520 local terms energy: -149.867503 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -42.377 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -543.561760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.561760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.532644 (E_RNA) where: Base-Base interactions energy: -395.608 where: short stacking energy: -143.315 Base-Backbone interact. energy: -2.151 local terms energy: -147.773711 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -513.989919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.989919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.640591 (E_RNA) where: Base-Base interactions energy: -380.410 where: short stacking energy: -137.607 Base-Backbone interact. energy: 0.929 local terms energy: -136.158916 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -475.305845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.305845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.984858 (E_RNA) where: Base-Base interactions energy: -357.834 where: short stacking energy: -127.937 Base-Backbone interact. energy: 1.685 local terms energy: -120.835222 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -492.477285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.477285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.221974 (E_RNA) where: Base-Base interactions energy: -371.876 where: short stacking energy: -136.116 Base-Backbone interact. energy: -0.735 local terms energy: -121.610940 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -491.647196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.647196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.357519 (E_RNA) where: Base-Base interactions energy: -352.925 where: short stacking energy: -121.632 Base-Backbone interact. energy: -0.419 local terms energy: -140.155233 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -408.709471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.709471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.716050 (E_RNA) where: Base-Base interactions energy: -316.534 where: short stacking energy: -105.058 Base-Backbone interact. energy: -0.235 local terms energy: -98.947144 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -30.340 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: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -592.496831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.496831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.669100 (E_RNA) where: Base-Base interactions energy: -429.708 where: short stacking energy: -158.312 Base-Backbone interact. energy: -0.002 local terms energy: -162.959432 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -49.798 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: 170 Temperature: 0.950000 Total energy: -585.451517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.451517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.791908 (E_RNA) where: Base-Base interactions energy: -427.879 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.002 local terms energy: -157.910312 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -45.767 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -555.604065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.604065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.115019 (E_RNA) where: Base-Base interactions energy: -399.107 where: short stacking energy: -147.525 Base-Backbone interact. energy: -1.833 local terms energy: -155.174279 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -40.312 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: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -541.479277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.479277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.471355 (E_RNA) where: Base-Base interactions energy: -401.454 where: short stacking energy: -143.279 Base-Backbone interact. energy: 0.774 local terms energy: -144.200989 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -533.023550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.023550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.928254 (E_RNA) where: Base-Base interactions energy: -394.116 where: short stacking energy: -142.182 Base-Backbone interact. energy: -0.421 local terms energy: -139.391410 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -532.737756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.737756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.552041 (E_RNA) where: Base-Base interactions energy: -401.677 where: short stacking energy: -144.867 Base-Backbone interact. energy: -0.337 local terms energy: -134.200608 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.664 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -511.916838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.916838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.644898 (E_RNA) where: Base-Base interactions energy: -381.947 where: short stacking energy: -143.034 Base-Backbone interact. energy: 0.638 local terms energy: -131.542236 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -453.026128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.026128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.376200 (E_RNA) where: Base-Base interactions energy: -346.717 where: short stacking energy: -128.249 Base-Backbone interact. energy: 1.760 local terms energy: -115.419919 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 7.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -469.855929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.855929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.086488 (E_RNA) where: Base-Base interactions energy: -353.098 where: short stacking energy: -127.944 Base-Backbone interact. energy: -0.423 local terms energy: -120.338494 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -436.829809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.829809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.737906 (E_RNA) where: Base-Base interactions energy: -327.671 where: short stacking energy: -113.114 Base-Backbone interact. energy: 1.107 local terms energy: -119.173871 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -30.112 Dist. restrs. and SS energy: 8.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -597.904942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.904942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.962143 (E_RNA) where: Base-Base interactions energy: -433.533 where: short stacking energy: -167.848 Base-Backbone interact. energy: -0.127 local terms energy: -164.302639 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -51.520 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: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -595.918628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.918628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.157178 (E_RNA) where: Base-Base interactions energy: -428.242 where: short stacking energy: -159.905 Base-Backbone interact. energy: -0.002 local terms energy: -167.913132 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -548.732838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.732838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.068304 (E_RNA) where: Base-Base interactions energy: -403.413 where: short stacking energy: -151.582 Base-Backbone interact. energy: -0.265 local terms energy: -145.390424 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -40.016 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: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -540.788829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.788829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.113423 (E_RNA) where: Base-Base interactions energy: -397.270 where: short stacking energy: -147.629 Base-Backbone interact. energy: -0.559 local terms energy: -143.284009 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -42.212 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: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -522.373209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.373209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.874611 (E_RNA) where: Base-Base interactions energy: -383.688 where: short stacking energy: -148.226 Base-Backbone interact. energy: 1.055 local terms energy: -143.592224 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.350 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -506.073451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.073451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.324668 (E_RNA) where: Base-Base interactions energy: -382.821 where: short stacking energy: -139.405 Base-Backbone interact. energy: -0.959 local terms energy: -125.544542 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -511.811094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.811094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.130955 (E_RNA) where: Base-Base interactions energy: -376.155 where: short stacking energy: -138.773 Base-Backbone interact. energy: -0.644 local terms energy: -138.331497 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -32.729 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: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -480.588598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.588598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.556448 (E_RNA) where: Base-Base interactions energy: -372.804 where: short stacking energy: -130.436 Base-Backbone interact. energy: -0.371 local terms energy: -109.382321 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -455.697972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.697972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.245039 (E_RNA) where: Base-Base interactions energy: -337.631 where: short stacking energy: -123.015 Base-Backbone interact. energy: -0.096 local terms energy: -127.518588 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -32.591 Dist. restrs. and SS energy: 9.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -419.321988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.321988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.199006 (E_RNA) where: Base-Base interactions energy: -324.593 where: short stacking energy: -113.378 Base-Backbone interact. energy: -0.281 local terms energy: -104.324873 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -11.035 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 9.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -599.468336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.468336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.575823 (E_RNA) where: Base-Base interactions energy: -428.561 where: short stacking energy: -165.034 Base-Backbone interact. energy: -0.001 local terms energy: -171.775212 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -590.464722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.464722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.008884 (E_RNA) where: Base-Base interactions energy: -423.197 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.000 local terms energy: -167.811455 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -548.397578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.397578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.559353 (E_RNA) where: Base-Base interactions energy: -410.585 where: short stacking energy: -150.899 Base-Backbone interact. energy: -0.029 local terms energy: -138.944592 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -39.858 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: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -537.033626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.033626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.979228 (E_RNA) where: Base-Base interactions energy: -394.292 where: short stacking energy: -147.260 Base-Backbone interact. energy: -0.255 local terms energy: -143.432653 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -524.459680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.459680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.984481 (E_RNA) where: Base-Base interactions energy: -387.502 where: short stacking energy: -141.525 Base-Backbone interact. energy: -0.416 local terms energy: -140.448705 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -503.984460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.984460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.118659 (E_RNA) where: Base-Base interactions energy: -380.380 where: short stacking energy: -138.128 Base-Backbone interact. energy: -0.410 local terms energy: -125.970671 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.642 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -512.089847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.089847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.853924 (E_RNA) where: Base-Base interactions energy: -377.729 where: short stacking energy: -135.603 Base-Backbone interact. energy: 2.866 local terms energy: -141.660079 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -486.278532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.278532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.494087 (E_RNA) where: Base-Base interactions energy: -356.084 where: short stacking energy: -135.343 Base-Backbone interact. energy: -0.815 local terms energy: -131.595177 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 2.216 (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: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -479.464115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.464115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.262701 (E_RNA) where: Base-Base interactions energy: -366.283 where: short stacking energy: -133.593 Base-Backbone interact. energy: -0.270 local terms energy: -121.709766 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: 8.799 (S_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: 172 Temperature: 1.350000 Total energy: -424.968736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.968736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.501553 (E_RNA) where: Base-Base interactions energy: -328.174 where: short stacking energy: -110.132 Base-Backbone interact. energy: 2.214 local terms energy: -105.541545 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -30.406 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -595.990648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.990648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.732456 (E_RNA) where: Base-Base interactions energy: -426.083 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.001 local terms energy: -170.648597 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -50.863 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: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -558.014257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.014257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.028898 (E_RNA) where: Base-Base interactions energy: -401.054 where: short stacking energy: -147.577 Base-Backbone interact. energy: -1.408 local terms energy: -156.566479 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -584.899617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.899617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.225036 (E_RNA) where: Base-Base interactions energy: -424.261 where: short stacking energy: -164.022 Base-Backbone interact. energy: -0.002 local terms energy: -160.962853 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -51.427 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: 173 Temperature: 1.050000 Total energy: -524.681804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.681804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.378135 (E_RNA) where: Base-Base interactions energy: -375.487 where: short stacking energy: -134.943 Base-Backbone interact. energy: 0.308 local terms energy: -153.913580 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 3.696 (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: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -518.709007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.709007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.395228 (E_RNA) where: Base-Base interactions energy: -380.525 where: short stacking energy: -137.597 Base-Backbone interact. energy: -0.868 local terms energy: -138.001528 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -38.354 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: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -525.834740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.834740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.358815 (E_RNA) where: Base-Base interactions energy: -389.500 where: short stacking energy: -144.065 Base-Backbone interact. energy: -0.312 local terms energy: -136.547201 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -40.071 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: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -501.062215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.062215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.841567 (E_RNA) where: Base-Base interactions energy: -371.060 where: short stacking energy: -136.925 Base-Backbone interact. energy: -0.869 local terms energy: -132.981546 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -494.587735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.587735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.634445 (E_RNA) where: Base-Base interactions energy: -378.214 where: short stacking energy: -140.778 Base-Backbone interact. energy: -0.554 local terms energy: -120.065296 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -452.612185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.612185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.695898 (E_RNA) where: Base-Base interactions energy: -330.230 where: short stacking energy: -127.052 Base-Backbone interact. energy: 0.574 local terms energy: -134.039690 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 11.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -425.745575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.745575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.318929 (E_RNA) where: Base-Base interactions energy: -318.486 where: short stacking energy: -126.116 Base-Backbone interact. energy: -1.382 local terms energy: -111.451418 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -33.600 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -591.148193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.148193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.642040 (E_RNA) where: Base-Base interactions energy: -422.275 where: short stacking energy: -160.694 Base-Backbone interact. energy: -0.157 local terms energy: -169.209617 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -563.475061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.475061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.826058 (E_RNA) where: Base-Base interactions energy: -411.090 where: short stacking energy: -148.195 Base-Backbone interact. energy: 0.255 local terms energy: -152.991728 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -41.393 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: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -536.367145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.367145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.326660 (E_RNA) where: Base-Base interactions energy: -393.137 where: short stacking energy: -146.822 Base-Backbone interact. energy: 0.101 local terms energy: -145.405762 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -574.514863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.514863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.218538 (E_RNA) where: Base-Base interactions energy: -419.158 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.008 local terms energy: -156.052175 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -525.477929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.477929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.925661 (E_RNA) where: Base-Base interactions energy: -381.928 where: short stacking energy: -138.614 Base-Backbone interact. energy: 1.282 local terms energy: -145.279240 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -41.497 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: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -524.400150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.400150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.055320 (E_RNA) where: Base-Base interactions energy: -384.603 where: short stacking energy: -136.259 Base-Backbone interact. energy: -0.265 local terms energy: -140.186626 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -38.740 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: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -511.466103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.466103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.630298 (E_RNA) where: Base-Base interactions energy: -374.103 where: short stacking energy: -126.612 Base-Backbone interact. energy: -0.754 local terms energy: -140.048007 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -494.866335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.866335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.604830 (E_RNA) where: Base-Base interactions energy: -363.214 where: short stacking energy: -127.391 Base-Backbone interact. energy: -0.595 local terms energy: -135.054025 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -432.247026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.247026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.147195 (E_RNA) where: Base-Base interactions energy: -317.748 where: short stacking energy: -105.935 Base-Backbone interact. energy: -0.112 local terms energy: -120.286762 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: 5.900 (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: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -422.533081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.533081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.751241 (E_RNA) where: Base-Base interactions energy: -311.660 where: short stacking energy: -106.222 Base-Backbone interact. energy: -0.258 local terms energy: -114.833903 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -28.012 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -586.135610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.135610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.483249 (E_RNA) where: Base-Base interactions energy: -423.582 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.056 local terms energy: -163.879383 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -542.115517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.115517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.639662 (E_RNA) where: Base-Base interactions energy: -394.247 where: short stacking energy: -147.471 Base-Backbone interact. energy: -0.355 local terms energy: -150.369804 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -551.487966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.487966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.771016 (E_RNA) where: Base-Base interactions energy: -405.217 where: short stacking energy: -149.337 Base-Backbone interact. energy: -1.358 local terms energy: -145.195291 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -39.929 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: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -586.006798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.006798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.477605 (E_RNA) where: Base-Base interactions energy: -418.971 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.001 local terms energy: -167.506270 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -524.788499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.788499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.293511 (E_RNA) where: Base-Base interactions energy: -381.889 where: short stacking energy: -136.408 Base-Backbone interact. energy: 0.728 local terms energy: -146.132652 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -39.732 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: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -510.309253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.309253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.881107 (E_RNA) where: Base-Base interactions energy: -381.180 where: short stacking energy: -139.625 Base-Backbone interact. energy: -1.274 local terms energy: -130.427387 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -39.188 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: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -520.040081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.040081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.450002 (E_RNA) where: Base-Base interactions energy: -378.852 where: short stacking energy: -138.754 Base-Backbone interact. energy: -0.028 local terms energy: -143.569472 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -482.832640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.832640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.252787 (E_RNA) where: Base-Base interactions energy: -351.046 where: short stacking energy: -131.874 Base-Backbone interact. energy: 1.952 local terms energy: -138.157976 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -421.283778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.283778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.941995 (E_RNA) where: Base-Base interactions energy: -323.932 where: short stacking energy: -120.990 Base-Backbone interact. energy: -1.184 local terms energy: -108.825541 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -28.400 Dist. restrs. and SS energy: 12.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -403.685113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.685113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.969641 (E_RNA) where: Base-Base interactions energy: -303.888 where: short stacking energy: -106.702 Base-Backbone interact. energy: -2.662 local terms energy: -104.419559 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -29.795 Dist. restrs. and SS energy: 7.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -593.800866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.800866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.076209 (E_RNA) where: Base-Base interactions energy: -430.393 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.018 local terms energy: -163.664693 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -545.157547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.157547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.634653 (E_RNA) where: Base-Base interactions energy: -395.055 where: short stacking energy: -141.340 Base-Backbone interact. energy: -0.516 local terms energy: -153.064187 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -42.173 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: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -581.723228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.723228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.981763 (E_RNA) where: Base-Base interactions energy: -425.135 where: short stacking energy: -161.194 Base-Backbone interact. energy: -0.009 local terms energy: -156.837610 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -542.386238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.386238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.115118 (E_RNA) where: Base-Base interactions energy: -403.294 where: short stacking energy: -143.874 Base-Backbone interact. energy: -0.462 local terms energy: -139.359012 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -40.599 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: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -533.927631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.927631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.186464 (E_RNA) where: Base-Base interactions energy: -390.592 where: short stacking energy: -140.230 Base-Backbone interact. energy: -1.627 local terms energy: -141.967274 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -41.110 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: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -511.291367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.291367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.121228 (E_RNA) where: Base-Base interactions energy: -373.107 where: short stacking energy: -138.759 Base-Backbone interact. energy: 1.129 local terms energy: -141.143009 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -491.177028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.177028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.184772 (E_RNA) where: Base-Base interactions energy: -354.447 where: short stacking energy: -129.531 Base-Backbone interact. energy: 1.543 local terms energy: -142.281189 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -503.446025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.446025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.686134 (E_RNA) where: Base-Base interactions energy: -368.059 where: short stacking energy: -129.931 Base-Backbone interact. energy: -0.107 local terms energy: -140.520268 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 5.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -413.596466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.596466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.298010 (E_RNA) where: Base-Base interactions energy: -304.728 where: short stacking energy: -118.090 Base-Backbone interact. energy: -0.482 local terms energy: -114.088637 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -31.648 Dist. restrs. and SS energy: 5.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -433.938455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.938455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.223998 (E_RNA) where: Base-Base interactions energy: -329.621 where: short stacking energy: -116.993 Base-Backbone interact. energy: -1.141 local terms energy: -109.462005 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -27.401 Dist. restrs. and SS energy: 6.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -593.070190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.070190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.281730 (E_RNA) where: Base-Base interactions energy: -432.471 where: short stacking energy: -165.279 Base-Backbone interact. energy: -0.211 local terms energy: -160.599786 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -48.393 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: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -558.783740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.783740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.175975 (E_RNA) where: Base-Base interactions energy: -409.241 where: short stacking energy: -149.160 Base-Backbone interact. energy: -0.735 local terms energy: -149.199341 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -584.746957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.746957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.961430 (E_RNA) where: Base-Base interactions energy: -427.599 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.290 local terms energy: -157.072402 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -49.561 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: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -544.460320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.460320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.568723 (E_RNA) where: Base-Base interactions energy: -396.081 where: short stacking energy: -141.526 Base-Backbone interact. energy: 3.322 local terms energy: -152.810038 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -42.967 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -532.500844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.500844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.116003 (E_RNA) where: Base-Base interactions energy: -380.752 where: short stacking energy: -132.409 Base-Backbone interact. energy: 0.852 local terms energy: -157.215858 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -43.103 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -504.971269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.971269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.074495 (E_RNA) where: Base-Base interactions energy: -372.961 where: short stacking energy: -135.473 Base-Backbone interact. energy: -0.201 local terms energy: -132.912447 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -501.833695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.833695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.476515 (E_RNA) where: Base-Base interactions energy: -364.529 where: short stacking energy: -135.359 Base-Backbone interact. energy: 1.392 local terms energy: -141.625202 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -34.404 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -501.786853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.786853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.140814 (E_RNA) where: Base-Base interactions energy: -373.712 where: short stacking energy: -138.249 Base-Backbone interact. energy: -0.939 local terms energy: -130.489737 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -417.523606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.523606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.443182 (E_RNA) where: Base-Base interactions energy: -324.209 where: short stacking energy: -111.508 Base-Backbone interact. energy: 1.100 local terms energy: -106.334238 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -28.067 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: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -392.258674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.258674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.342772 (E_RNA) where: Base-Base interactions energy: -297.402 where: short stacking energy: -96.729 Base-Backbone interact. energy: -0.149 local terms energy: -102.792071 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -26.391 Dist. restrs. and SS energy: 8.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -598.413391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.413391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.481856 (E_RNA) where: Base-Base interactions energy: -434.071 where: short stacking energy: -168.846 Base-Backbone interact. energy: -0.048 local terms energy: -164.363230 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -52.525 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -548.723931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.723931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.407798 (E_RNA) where: Base-Base interactions energy: -404.574 where: short stacking energy: -148.468 Base-Backbone interact. energy: -0.242 local terms energy: -144.812960 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -595.540578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.540578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.752362 (E_RNA) where: Base-Base interactions energy: -431.000 where: short stacking energy: -163.305 Base-Backbone interact. energy: -0.004 local terms energy: -164.748480 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -546.200712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.200712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.821549 (E_RNA) where: Base-Base interactions energy: -403.668 where: short stacking energy: -146.635 Base-Backbone interact. energy: 2.045 local terms energy: -145.197827 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -531.630147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.630147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.305494 (E_RNA) where: Base-Base interactions energy: -395.638 where: short stacking energy: -141.243 Base-Backbone interact. energy: 0.272 local terms energy: -137.798655 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -504.952457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.952457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.429330 (E_RNA) where: Base-Base interactions energy: -370.085 where: short stacking energy: -139.895 Base-Backbone interact. energy: 1.465 local terms energy: -141.809628 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -520.375529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.375529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.421614 (E_RNA) where: Base-Base interactions energy: -390.116 where: short stacking energy: -150.133 Base-Backbone interact. energy: -0.372 local terms energy: -130.933779 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -36.659 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: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -500.181158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.181158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.528358 (E_RNA) where: Base-Base interactions energy: -372.294 where: short stacking energy: -134.410 Base-Backbone interact. energy: -0.372 local terms energy: -129.863190 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -410.919822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.919822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.101040 (E_RNA) where: Base-Base interactions energy: -298.560 where: short stacking energy: -105.626 Base-Backbone interact. energy: -0.716 local terms energy: -115.825150 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -26.802 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -410.025085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.025085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.981733 (E_RNA) where: Base-Base interactions energy: -303.566 where: short stacking energy: -104.986 Base-Backbone interact. energy: -0.390 local terms energy: -113.025539 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -23.621 Dist. restrs. and SS energy: 6.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -589.792348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.792348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.228082 (E_RNA) where: Base-Base interactions energy: -423.617 where: short stacking energy: -166.024 Base-Backbone interact. energy: -0.001 local terms energy: -167.178041 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -583.803949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.803949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.816038 (E_RNA) where: Base-Base interactions energy: -428.089 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.003 local terms energy: -155.724172 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -555.783184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.783184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.415452 (E_RNA) where: Base-Base interactions energy: -407.013 where: short stacking energy: -145.334 Base-Backbone interact. energy: -0.890 local terms energy: -148.511746 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -548.452633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.452633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.817813 (E_RNA) where: Base-Base interactions energy: -399.155 where: short stacking energy: -141.548 Base-Backbone interact. energy: -1.065 local terms energy: -148.598068 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -40.612 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: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -530.852004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.852004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.268447 (E_RNA) where: Base-Base interactions energy: -398.839 where: short stacking energy: -141.687 Base-Backbone interact. energy: -0.690 local terms energy: -132.127944 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -515.085205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.085205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.041884 (E_RNA) where: Base-Base interactions energy: -382.575 where: short stacking energy: -146.912 Base-Backbone interact. energy: -0.629 local terms energy: -133.838029 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -498.531455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.531455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.987027 (E_RNA) where: Base-Base interactions energy: -365.274 where: short stacking energy: -138.423 Base-Backbone interact. energy: -1.790 local terms energy: -135.923000 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -42.797 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -493.631307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.631307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.965618 (E_RNA) where: Base-Base interactions energy: -369.396 where: short stacking energy: -134.429 Base-Backbone interact. energy: 1.663 local terms energy: -128.003047 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -386.980715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.980715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.384008 (E_RNA) where: Base-Base interactions energy: -292.073 where: short stacking energy: -96.222 Base-Backbone interact. energy: -0.589 local terms energy: -101.721785 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -21.093 Dist. restrs. and SS energy: 7.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -420.611155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.611155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.952726 (E_RNA) where: Base-Base interactions energy: -324.372 where: short stacking energy: -109.920 Base-Backbone interact. energy: 1.482 local terms energy: -107.063323 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -25.137 Dist. restrs. and SS energy: 9.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -600.773579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.773579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.031921 (E_RNA) where: Base-Base interactions energy: -440.992 where: short stacking energy: -169.705 Base-Backbone interact. energy: -0.002 local terms energy: -160.038249 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -51.071 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: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -582.589007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.589007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.900454 (E_RNA) where: Base-Base interactions energy: -424.492 where: short stacking energy: -165.060 Base-Backbone interact. energy: -0.001 local terms energy: -158.407555 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -551.355987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.355987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.215067 (E_RNA) where: Base-Base interactions energy: -399.320 where: short stacking energy: -148.047 Base-Backbone interact. energy: 1.221 local terms energy: -154.115874 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -41.545 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: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -544.687454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.687454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.244101 (E_RNA) where: Base-Base interactions energy: -392.004 where: short stacking energy: -145.510 Base-Backbone interact. energy: -0.064 local terms energy: -154.663475 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -42.315 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -510.835323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.835323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.766420 (E_RNA) where: Base-Base interactions energy: -369.175 where: short stacking energy: -133.266 Base-Backbone interact. energy: 1.586 local terms energy: -146.177735 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 2.931 (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: 180 Temperature: 1.150000 Total energy: -521.904685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.904685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.366489 (E_RNA) where: Base-Base interactions energy: -387.185 where: short stacking energy: -141.543 Base-Backbone interact. energy: -1.247 local terms energy: -133.934895 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -42.152 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: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -506.334508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.334508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.888296 (E_RNA) where: Base-Base interactions energy: -373.779 where: short stacking energy: -137.867 Base-Backbone interact. energy: -2.174 local terms energy: -132.934607 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -487.348581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.348581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.409485 (E_RNA) where: Base-Base interactions energy: -360.818 where: short stacking energy: -134.048 Base-Backbone interact. energy: 3.096 local terms energy: -130.985030 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -398.787976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.787976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.262882 (E_RNA) where: Base-Base interactions energy: -304.307 where: short stacking energy: -98.728 Base-Backbone interact. energy: 0.490 local terms energy: -102.445833 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -24.782 Dist. restrs. and SS energy: 7.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -394.013834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.013834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.547570 (E_RNA) where: Base-Base interactions energy: -282.010 where: short stacking energy: -95.775 Base-Backbone interact. energy: -0.132 local terms energy: -118.405039 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -31.248 Dist. restrs. and SS energy: 6.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -592.047054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.047054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.341223 (E_RNA) where: Base-Base interactions energy: -433.220 where: short stacking energy: -167.196 Base-Backbone interact. energy: -0.003 local terms energy: -159.118109 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -51.986 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: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -559.140655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.140655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.529603 (E_RNA) where: Base-Base interactions energy: -401.905 where: short stacking energy: -148.501 Base-Backbone interact. energy: -0.176 local terms energy: -157.448025 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -39.543 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: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -571.788937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.788937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.125787 (E_RNA) where: Base-Base interactions energy: -428.742 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.001 local terms energy: -143.383261 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -530.602247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.602247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.684395 (E_RNA) where: Base-Base interactions energy: -396.183 where: short stacking energy: -145.442 Base-Backbone interact. energy: 0.112 local terms energy: -135.365178 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -527.492121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.492121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.820977 (E_RNA) where: Base-Base interactions energy: -389.413 where: short stacking energy: -137.210 Base-Backbone interact. energy: -0.921 local terms energy: -137.486256 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -39.609 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: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -520.211171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.211171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.500664 (E_RNA) where: Base-Base interactions energy: -384.880 where: short stacking energy: -141.981 Base-Backbone interact. energy: 0.965 local terms energy: -137.585521 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -516.613854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.613854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.408235 (E_RNA) where: Base-Base interactions energy: -378.995 where: short stacking energy: -144.278 Base-Backbone interact. energy: 0.641 local terms energy: -142.635721 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -490.907040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.907040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.259386 (E_RNA) where: Base-Base interactions energy: -359.031 where: short stacking energy: -133.372 Base-Backbone interact. energy: -1.267 local terms energy: -133.961589 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 3.352 (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: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -400.769077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.769077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.977085 (E_RNA) where: Base-Base interactions energy: -301.207 where: short stacking energy: -104.145 Base-Backbone interact. energy: 2.710 local terms energy: -110.116161 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -26.266 Dist. restrs. and SS energy: 7.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -390.796889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.796889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.474076 (E_RNA) where: Base-Base interactions energy: -297.477 where: short stacking energy: -107.613 Base-Backbone interact. energy: -0.292 local terms energy: -100.705517 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -26.671 Dist. restrs. and SS energy: 7.677 (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: 182 Temperature: 0.900000 Total energy: -600.361061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.361061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.751277 (E_RNA) where: Base-Base interactions energy: -431.870 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.013 local terms energy: -168.868795 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -562.678602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.678602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.240858 (E_RNA) where: Base-Base interactions energy: -413.862 where: short stacking energy: -150.204 Base-Backbone interact. energy: -1.585 local terms energy: -147.793539 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -41.941 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: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -579.496947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.496947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.880101 (E_RNA) where: Base-Base interactions energy: -417.022 where: short stacking energy: -162.790 Base-Backbone interact. energy: -0.009 local terms energy: -163.737094 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -525.892186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.892186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.367720 (E_RNA) where: Base-Base interactions energy: -379.985 where: short stacking energy: -142.905 Base-Backbone interact. energy: 1.941 local terms energy: -149.323566 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -519.173797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.173797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.766365 (E_RNA) where: Base-Base interactions energy: -380.322 where: short stacking energy: -142.635 Base-Backbone interact. energy: 1.789 local terms energy: -141.232428 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -42.402 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -512.048639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.048639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.752304 (E_RNA) where: Base-Base interactions energy: -370.667 where: short stacking energy: -126.542 Base-Backbone interact. energy: 2.826 local terms energy: -145.911117 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -512.790110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.790110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.627635 (E_RNA) where: Base-Base interactions energy: -381.291 where: short stacking energy: -142.575 Base-Backbone interact. energy: 1.655 local terms energy: -134.991452 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -490.534480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.534480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.158183 (E_RNA) where: Base-Base interactions energy: -372.510 where: short stacking energy: -132.352 Base-Backbone interact. energy: 3.737 local terms energy: -126.385213 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -34.364 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: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -389.074282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.074282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.445087 (E_RNA) where: Base-Base interactions energy: -301.931 where: short stacking energy: -115.330 Base-Backbone interact. energy: -0.340 local terms energy: -95.174032 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 8.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -390.819728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.819728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.755413 (E_RNA) where: Base-Base interactions energy: -301.886 where: short stacking energy: -108.790 Base-Backbone interact. energy: 0.495 local terms energy: -108.235688 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 16.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.872 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -592.441958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.441958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.989387 (E_RNA) where: Base-Base interactions energy: -429.023 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.000 local terms energy: -163.965935 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -589.035498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.035498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.239402 (E_RNA) where: Base-Base interactions energy: -420.611 where: short stacking energy: -159.398 Base-Backbone interact. energy: -0.043 local terms energy: -168.585279 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -557.613888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.613888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.935443 (E_RNA) where: Base-Base interactions energy: -412.064 where: short stacking energy: -146.063 Base-Backbone interact. energy: -0.028 local terms energy: -145.842848 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -40.746 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: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -527.013068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.013068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.526009 (E_RNA) where: Base-Base interactions energy: -387.409 where: short stacking energy: -142.219 Base-Backbone interact. energy: -0.931 local terms energy: -142.515455 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -517.508522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.508522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.989003 (E_RNA) where: Base-Base interactions energy: -374.936 where: short stacking energy: -140.102 Base-Backbone interact. energy: -0.022 local terms energy: -145.082175 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -528.581973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.581973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.345709 (E_RNA) where: Base-Base interactions energy: -397.363 where: short stacking energy: -144.193 Base-Backbone interact. energy: -1.009 local terms energy: -131.394414 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -515.192675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.192675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.381808 (E_RNA) where: Base-Base interactions energy: -381.863 where: short stacking energy: -143.100 Base-Backbone interact. energy: -0.012 local terms energy: -134.506465 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -492.913372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.913372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.447441 (E_RNA) where: Base-Base interactions energy: -354.085 where: short stacking energy: -137.233 Base-Backbone interact. energy: 0.015 local terms energy: -141.377160 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -394.785225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.785225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.280114 (E_RNA) where: Base-Base interactions energy: -294.709 where: short stacking energy: -110.376 Base-Backbone interact. energy: 0.167 local terms energy: -106.737376 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 6.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -411.349978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.349978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.271788 (E_RNA) where: Base-Base interactions energy: -334.770 where: short stacking energy: -120.208 Base-Backbone interact. energy: -1.336 local terms energy: -92.165026 where: bonds (distance) C4'-P energy: -5.880 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: 16.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -602.188672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.188672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.640259 (E_RNA) where: Base-Base interactions energy: -430.128 where: short stacking energy: -167.329 Base-Backbone interact. energy: -0.001 local terms energy: -172.511627 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -50.506 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: 184 Temperature: 0.950000 Total energy: -585.670521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.670521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.705013 (E_RNA) where: Base-Base interactions energy: -428.514 where: short stacking energy: -165.084 Base-Backbone interact. energy: -0.001 local terms energy: -157.746200 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -548.540125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.540125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.589786 (E_RNA) where: Base-Base interactions energy: -403.098 where: short stacking energy: -147.303 Base-Backbone interact. energy: -0.803 local terms energy: -150.688734 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -41.524 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: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -520.869106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.869106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.991181 (E_RNA) where: Base-Base interactions energy: -389.228 where: short stacking energy: -149.446 Base-Backbone interact. energy: -0.491 local terms energy: -136.271844 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 5.122 (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: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -519.826255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.826255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.780831 (E_RNA) where: Base-Base interactions energy: -384.513 where: short stacking energy: -144.762 Base-Backbone interact. energy: 0.904 local terms energy: -140.171628 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -532.281208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.281208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.648827 (E_RNA) where: Base-Base interactions energy: -386.341 where: short stacking energy: -137.054 Base-Backbone interact. energy: 0.970 local terms energy: -148.277226 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -472.893852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.893852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.294939 (E_RNA) where: Base-Base interactions energy: -351.626 where: short stacking energy: -134.676 Base-Backbone interact. energy: 6.503 local terms energy: -130.172264 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -490.673816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.673816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.919639 (E_RNA) where: Base-Base interactions energy: -368.216 where: short stacking energy: -134.849 Base-Backbone interact. energy: 5.598 local terms energy: -130.301505 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -33.684 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -418.299781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.299781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.412503 (E_RNA) where: Base-Base interactions energy: -302.175 where: short stacking energy: -105.787 Base-Backbone interact. energy: 1.537 local terms energy: -122.774265 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -23.270 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -404.485339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.485339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.078731 (E_RNA) where: Base-Base interactions energy: -287.395 where: short stacking energy: -102.815 Base-Backbone interact. energy: -0.518 local terms energy: -122.790174 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -27.333 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -595.062288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.062288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.297487 (E_RNA) where: Base-Base interactions energy: -429.133 where: short stacking energy: -166.621 Base-Backbone interact. energy: -0.002 local terms energy: -166.162591 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -582.878621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.878621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.521400 (E_RNA) where: Base-Base interactions energy: -420.341 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.002 local terms energy: -163.296955 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -544.471731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.471731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.718822 (E_RNA) where: Base-Base interactions energy: -391.499 where: short stacking energy: -150.744 Base-Backbone interact. energy: 0.383 local terms energy: -154.602359 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -41.464 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: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -528.359323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.359323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.164815 (E_RNA) where: Base-Base interactions energy: -397.567 where: short stacking energy: -144.646 Base-Backbone interact. energy: -1.031 local terms energy: -131.566823 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -510.110637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.110637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.896351 (E_RNA) where: Base-Base interactions energy: -379.400 where: short stacking energy: -144.641 Base-Backbone interact. energy: -0.361 local terms energy: -136.134695 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 5.786 (S_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: 185 Temperature: 1.150000 Total energy: -512.311242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.311242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.322192 (E_RNA) where: Base-Base interactions energy: -386.043 where: short stacking energy: -141.032 Base-Backbone interact. energy: 2.075 local terms energy: -131.353829 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -476.832397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.832397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.138474 (E_RNA) where: Base-Base interactions energy: -356.361 where: short stacking energy: -127.948 Base-Backbone interact. energy: 6.996 local terms energy: -132.773500 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 5.306 (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: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -494.378889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.378889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.005068 (E_RNA) where: Base-Base interactions energy: -375.240 where: short stacking energy: -135.116 Base-Backbone interact. energy: -0.970 local terms energy: -119.795159 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -432.842929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.842929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.350680 (E_RNA) where: Base-Base interactions energy: -320.192 where: short stacking energy: -112.977 Base-Backbone interact. energy: -0.878 local terms energy: -120.216671 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -31.631 Dist. restrs. and SS energy: 6.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.937 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -384.978773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.978773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.227327 (E_RNA) where: Base-Base interactions energy: -288.232 where: short stacking energy: -102.779 Base-Backbone interact. energy: 2.347 local terms energy: -110.559503 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -28.242 Dist. restrs. and SS energy: 10.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -588.639567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.639567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.837241 (E_RNA) where: Base-Base interactions energy: -425.703 where: short stacking energy: -164.503 Base-Backbone interact. energy: -0.002 local terms energy: -163.132005 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -50.926 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: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -594.264965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.264965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.751611 (E_RNA) where: Base-Base interactions energy: -428.191 where: short stacking energy: -165.731 Base-Backbone interact. energy: -0.004 local terms energy: -166.555800 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -52.551 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: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -546.731794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.731794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.227778 (E_RNA) where: Base-Base interactions energy: -401.268 where: short stacking energy: -156.984 Base-Backbone interact. energy: 1.337 local terms energy: -147.296648 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -524.689789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.689789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.294345 (E_RNA) where: Base-Base interactions energy: -386.202 where: short stacking energy: -140.699 Base-Backbone interact. energy: 0.045 local terms energy: -142.137042 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 3.605 (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: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -517.408608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.408608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.428057 (E_RNA) where: Base-Base interactions energy: -390.098 where: short stacking energy: -129.325 Base-Backbone interact. energy: -1.479 local terms energy: -126.850846 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -33.893 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -527.747969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.747969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.868293 (E_RNA) where: Base-Base interactions energy: -389.184 where: short stacking energy: -137.065 Base-Backbone interact. energy: -0.181 local terms energy: -138.503070 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -39.528 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: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -503.529383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.529383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.588557 (E_RNA) where: Base-Base interactions energy: -373.554 where: short stacking energy: -137.122 Base-Backbone interact. energy: -0.298 local terms energy: -133.736054 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -484.594803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.594803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.747190 (E_RNA) where: Base-Base interactions energy: -356.713 where: short stacking energy: -126.595 Base-Backbone interact. energy: -0.112 local terms energy: -130.922464 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -403.835735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.835735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.241039 (E_RNA) where: Base-Base interactions energy: -302.424 where: short stacking energy: -111.767 Base-Backbone interact. energy: -0.728 local terms energy: -107.089221 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 6.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -414.278740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.278740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.032166 (E_RNA) where: Base-Base interactions energy: -309.726 where: short stacking energy: -111.713 Base-Backbone interact. energy: 4.029 local terms energy: -115.861807 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -30.497 Dist. restrs. and SS energy: 6.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -595.789643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.789643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.172467 (E_RNA) where: Base-Base interactions energy: -425.904 where: short stacking energy: -156.298 Base-Backbone interact. energy: -0.527 local terms energy: -169.741244 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -592.415616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.415616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.766500 (E_RNA) where: Base-Base interactions energy: -429.169 where: short stacking energy: -167.514 Base-Backbone interact. energy: -0.002 local terms energy: -163.595071 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -551.597432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.597432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.050923 (E_RNA) where: Base-Base interactions energy: -410.801 where: short stacking energy: -154.155 Base-Backbone interact. energy: -0.880 local terms energy: -140.369519 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -39.686 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: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -531.061560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.061560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.651323 (E_RNA) where: Base-Base interactions energy: -396.527 where: short stacking energy: -137.510 Base-Backbone interact. energy: 1.278 local terms energy: -138.402386 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 2.590 (S_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: 187 Temperature: 1.100000 Total energy: -516.093290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.093290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.450769 (E_RNA) where: Base-Base interactions energy: -382.734 where: short stacking energy: -135.840 Base-Backbone interact. energy: 0.975 local terms energy: -135.690991 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -517.031979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.031979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.449304 (E_RNA) where: Base-Base interactions energy: -388.452 where: short stacking energy: -150.550 Base-Backbone interact. energy: -0.234 local terms energy: -129.763535 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -495.943111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.943111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.104284 (E_RNA) where: Base-Base interactions energy: -370.566 where: short stacking energy: -141.991 Base-Backbone interact. energy: 1.092 local terms energy: -131.929352 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 4.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -492.006472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.006472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.881466 (E_RNA) where: Base-Base interactions energy: -359.210 where: short stacking energy: -126.641 Base-Backbone interact. energy: -0.285 local terms energy: -134.386988 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -420.936724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.936724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.026742 (E_RNA) where: Base-Base interactions energy: -304.275 where: short stacking energy: -112.980 Base-Backbone interact. energy: -0.128 local terms energy: -122.623938 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -27.635 Dist. restrs. and SS energy: 6.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -415.579394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.579394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.791844 (E_RNA) where: Base-Base interactions energy: -320.511 where: short stacking energy: -116.976 Base-Backbone interact. energy: 0.341 local terms energy: -99.622029 where: bonds (distance) C4'-P energy: -11.229 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -590.612708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.612708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.886354 (E_RNA) where: Base-Base interactions energy: -430.901 where: short stacking energy: -169.846 Base-Backbone interact. energy: -0.001 local terms energy: -159.984999 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -50.916 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: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -580.850506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.850506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.964103 (E_RNA) where: Base-Base interactions energy: -427.536 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.004 local terms energy: -153.424250 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -544.750316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.750316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.796689 (E_RNA) where: Base-Base interactions energy: -403.089 where: short stacking energy: -151.632 Base-Backbone interact. energy: -0.679 local terms energy: -142.028868 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -37.866 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: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -536.413724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.413724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.958724 (E_RNA) where: Base-Base interactions energy: -401.596 where: short stacking energy: -151.832 Base-Backbone interact. energy: -0.963 local terms energy: -136.399592 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: 2.545 (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: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -532.140212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.140212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.293529 (E_RNA) where: Base-Base interactions energy: -397.584 where: short stacking energy: -143.781 Base-Backbone interact. energy: -0.134 local terms energy: -134.576265 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -516.312059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.312059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.752837 (E_RNA) where: Base-Base interactions energy: -379.845 where: short stacking energy: -141.010 Base-Backbone interact. energy: 2.047 local terms energy: -139.954360 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -497.607273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.607273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.864571 (E_RNA) where: Base-Base interactions energy: -362.993 where: short stacking energy: -138.474 Base-Backbone interact. energy: 0.957 local terms energy: -139.828487 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -484.010142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.010142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.413268 (E_RNA) where: Base-Base interactions energy: -356.384 where: short stacking energy: -130.238 Base-Backbone interact. energy: 0.953 local terms energy: -131.982197 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -41.435 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: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -424.276681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.276681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.261468 (E_RNA) where: Base-Base interactions energy: -316.043 where: short stacking energy: -108.186 Base-Backbone interact. energy: 8.893 local terms energy: -120.111854 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -28.911 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: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -414.817440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.817440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.494182 (E_RNA) where: Base-Base interactions energy: -313.079 where: short stacking energy: -101.933 Base-Backbone interact. energy: -0.279 local terms energy: -103.608854 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -29.178 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -587.073033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.073033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.297213 (E_RNA) where: Base-Base interactions energy: -420.341 where: short stacking energy: -161.638 Base-Backbone interact. energy: -0.002 local terms energy: -166.954076 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -580.391035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.391035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.594028 (E_RNA) where: Base-Base interactions energy: -419.120 where: short stacking energy: -161.636 Base-Backbone interact. energy: -0.001 local terms energy: -161.472945 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -49.765 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: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -529.925523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.925523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.198152 (E_RNA) where: Base-Base interactions energy: -396.059 where: short stacking energy: -149.210 Base-Backbone interact. energy: 1.034 local terms energy: -135.172677 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -534.330327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.330327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.828189 (E_RNA) where: Base-Base interactions energy: -394.371 where: short stacking energy: -143.725 Base-Backbone interact. energy: 0.112 local terms energy: -140.569135 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -40.500 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: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -526.863834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.863834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.156421 (E_RNA) where: Base-Base interactions energy: -387.478 where: short stacking energy: -140.363 Base-Backbone interact. energy: 2.662 local terms energy: -142.340947 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -39.731 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: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -501.022751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.022751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.528543 (E_RNA) where: Base-Base interactions energy: -383.469 where: short stacking energy: -142.382 Base-Backbone interact. energy: -0.225 local terms energy: -121.630982 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -504.011794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.011794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.066522 (E_RNA) where: Base-Base interactions energy: -368.517 where: short stacking energy: -137.121 Base-Backbone interact. energy: -0.026 local terms energy: -136.523277 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -40.259 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: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -419.154426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.154426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.253943 (E_RNA) where: Base-Base interactions energy: -318.809 where: short stacking energy: -110.829 Base-Backbone interact. energy: 2.943 local terms energy: -107.388234 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -24.374 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: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -479.539928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.539928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.478768 (E_RNA) where: Base-Base interactions energy: -363.895 where: short stacking energy: -132.464 Base-Backbone interact. energy: -1.801 local terms energy: -117.783009 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -414.819448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.819448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.277733 (E_RNA) where: Base-Base interactions energy: -303.706 where: short stacking energy: -103.504 Base-Backbone interact. energy: 6.208 local terms energy: -123.780141 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -27.289 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: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -594.613369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.613369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.989331 (E_RNA) where: Base-Base interactions energy: -422.455 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.051 local terms energy: -172.521067 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -573.740761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.740761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.097185 (E_RNA) where: Base-Base interactions energy: -414.342 where: short stacking energy: -161.202 Base-Backbone interact. energy: -0.001 local terms energy: -159.754604 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -47.214 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: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -542.455854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.455854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.378019 (E_RNA) where: Base-Base interactions energy: -397.008 where: short stacking energy: -146.323 Base-Backbone interact. energy: -0.747 local terms energy: -145.623321 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -37.426 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: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -524.606816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.606816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.597819 (E_RNA) where: Base-Base interactions energy: -384.984 where: short stacking energy: -146.829 Base-Backbone interact. energy: -1.178 local terms energy: -142.436373 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -516.750121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.750121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.381669 (E_RNA) where: Base-Base interactions energy: -381.919 where: short stacking energy: -137.350 Base-Backbone interact. energy: -0.038 local terms energy: -136.424541 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -516.829508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.829508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.556606 (E_RNA) where: Base-Base interactions energy: -382.456 where: short stacking energy: -145.131 Base-Backbone interact. energy: -1.320 local terms energy: -133.781053 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -514.222322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.222322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.241758 (E_RNA) where: Base-Base interactions energy: -368.360 where: short stacking energy: -133.680 Base-Backbone interact. energy: 0.526 local terms energy: -149.407917 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -423.551709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.551709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.541239 (E_RNA) where: Base-Base interactions energy: -315.458 where: short stacking energy: -111.394 Base-Backbone interact. energy: 5.453 local terms energy: -120.535677 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: 6.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -476.627564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.627564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.064884 (E_RNA) where: Base-Base interactions energy: -358.580 where: short stacking energy: -126.161 Base-Backbone interact. energy: 0.050 local terms energy: -123.534114 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 5.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -379.169133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.169133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.939040 (E_RNA) where: Base-Base interactions energy: -278.239 where: short stacking energy: -98.463 Base-Backbone interact. energy: -1.124 local terms energy: -107.575562 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 7.770 (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: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -592.889599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.889599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.017780 (E_RNA) where: Base-Base interactions energy: -430.291 where: short stacking energy: -168.324 Base-Backbone interact. energy: -0.001 local terms energy: -162.725592 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -586.471894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.471894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.880506 (E_RNA) where: Base-Base interactions energy: -429.211 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.006 local terms energy: -157.663746 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -537.520754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.520754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.092851 (E_RNA) where: Base-Base interactions energy: -391.457 where: short stacking energy: -141.522 Base-Backbone interact. energy: 0.235 local terms energy: -146.870652 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -38.124 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: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -530.682102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.682102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.836862 (E_RNA) where: Base-Base interactions energy: -388.028 where: short stacking energy: -146.209 Base-Backbone interact. energy: 4.911 local terms energy: -148.720405 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -501.374547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.374547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.434828 (E_RNA) where: Base-Base interactions energy: -376.815 where: short stacking energy: -135.005 Base-Backbone interact. energy: -1.396 local terms energy: -125.224577 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -520.205137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.205137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.701518 (E_RNA) where: Base-Base interactions energy: -382.288 where: short stacking energy: -140.874 Base-Backbone interact. energy: 2.867 local terms energy: -141.280130 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -34.474 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: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -504.029873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.029873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.886616 (E_RNA) where: Base-Base interactions energy: -365.669 where: short stacking energy: -142.255 Base-Backbone interact. energy: 1.081 local terms energy: -144.299463 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -38.012 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: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -495.077457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.077457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.409853 (E_RNA) where: Base-Base interactions energy: -370.757 where: short stacking energy: -128.624 Base-Backbone interact. energy: -0.564 local terms energy: -125.088429 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -416.135877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.135877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.394906 (E_RNA) where: Base-Base interactions energy: -309.966 where: short stacking energy: -111.434 Base-Backbone interact. energy: -0.719 local terms energy: -112.709753 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -28.229 Dist. restrs. and SS energy: 7.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -352.397657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.397657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.906815 (E_RNA) where: Base-Base interactions energy: -265.271 where: short stacking energy: -101.070 Base-Backbone interact. energy: -0.135 local terms energy: -99.814534 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -24.527 Dist. restrs. and SS energy: 9.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.314 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -583.975764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.975764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.223831 (E_RNA) where: Base-Base interactions energy: -427.828 where: short stacking energy: -165.467 Base-Backbone interact. energy: -0.005 local terms energy: -156.390806 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -48.173 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: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -585.543672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.543672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.153272 (E_RNA) where: Base-Base interactions energy: -425.745 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.001 local terms energy: -160.407106 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -534.733145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.733145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.379403 (E_RNA) where: Base-Base interactions energy: -395.931 where: short stacking energy: -138.830 Base-Backbone interact. energy: 0.039 local terms energy: -139.487410 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -37.426 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: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -537.533564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.533564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.508926 (E_RNA) where: Base-Base interactions energy: -397.065 where: short stacking energy: -147.809 Base-Backbone interact. energy: 0.051 local terms energy: -141.494350 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -515.408452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.408452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.347419 (E_RNA) where: Base-Base interactions energy: -386.366 where: short stacking energy: -150.304 Base-Backbone interact. energy: -0.732 local terms energy: -129.249593 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -505.280431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.280431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.216144 (E_RNA) where: Base-Base interactions energy: -374.235 where: short stacking energy: -131.145 Base-Backbone interact. energy: 1.176 local terms energy: -134.170922 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -497.833021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.833021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.684417 (E_RNA) where: Base-Base interactions energy: -373.988 where: short stacking energy: -140.896 Base-Backbone interact. energy: 3.727 local terms energy: -131.424133 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -490.299875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.299875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.387496 (E_RNA) where: Base-Base interactions energy: -364.657 where: short stacking energy: -137.689 Base-Backbone interact. energy: 0.379 local terms energy: -127.109668 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -416.939639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.939639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.801359 (E_RNA) where: Base-Base interactions energy: -293.208 where: short stacking energy: -99.003 Base-Backbone interact. energy: -0.955 local terms energy: -126.638652 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -24.819 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -364.968468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.968468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.424588 (E_RNA) where: Base-Base interactions energy: -281.610 where: short stacking energy: -99.898 Base-Backbone interact. energy: 3.839 local terms energy: -99.129772 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -21.678 Dist. restrs. and SS energy: 10.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -583.313397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.313397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.971993 (E_RNA) where: Base-Base interactions energy: -422.949 where: short stacking energy: -162.514 Base-Backbone interact. energy: -0.105 local terms energy: -160.917974 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -50.188 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: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -586.929504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.929504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.538585 (E_RNA) where: Base-Base interactions energy: -426.596 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.002 local terms energy: -160.940355 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -533.605153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.605153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.609176 (E_RNA) where: Base-Base interactions energy: -398.066 where: short stacking energy: -148.090 Base-Backbone interact. energy: -0.376 local terms energy: -136.167276 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -530.079665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.079665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.742541 (E_RNA) where: Base-Base interactions energy: -385.343 where: short stacking energy: -148.063 Base-Backbone interact. energy: 2.408 local terms energy: -149.323339 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -527.317994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.317994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.908284 (E_RNA) where: Base-Base interactions energy: -376.075 where: short stacking energy: -138.055 Base-Backbone interact. energy: -2.502 local terms energy: -150.331295 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -38.327 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: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -514.428001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.428001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.676211 (E_RNA) where: Base-Base interactions energy: -380.071 where: short stacking energy: -133.254 Base-Backbone interact. energy: -0.381 local terms energy: -136.224195 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -38.956 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: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -503.609368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.609368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.643440 (E_RNA) where: Base-Base interactions energy: -371.005 where: short stacking energy: -139.313 Base-Backbone interact. energy: 0.310 local terms energy: -135.123157 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -39.019 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -431.963126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.963126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.971366 (E_RNA) where: Base-Base interactions energy: -321.360 where: short stacking energy: -113.265 Base-Backbone interact. energy: -0.855 local terms energy: -112.756154 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -26.922 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -488.013276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.013276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.260610 (E_RNA) where: Base-Base interactions energy: -363.490 where: short stacking energy: -134.895 Base-Backbone interact. energy: -0.119 local terms energy: -125.651794 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -373.515381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.515381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.046617 (E_RNA) where: Base-Base interactions energy: -268.830 where: short stacking energy: -100.125 Base-Backbone interact. energy: -0.366 local terms energy: -110.850815 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 6.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -600.715531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.715531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.248373 (E_RNA) where: Base-Base interactions energy: -430.968 where: short stacking energy: -173.051 Base-Backbone interact. energy: -0.043 local terms energy: -170.238103 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -589.701004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.701004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.893434 (E_RNA) where: Base-Base interactions energy: -427.396 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.024 local terms energy: -162.472888 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -546.402815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.402815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.787107 (E_RNA) where: Base-Base interactions energy: -407.340 where: short stacking energy: -147.517 Base-Backbone interact. energy: 1.541 local terms energy: -142.988215 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -38.077 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: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -535.070607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.070607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.035451 (E_RNA) where: Base-Base interactions energy: -395.296 where: short stacking energy: -143.258 Base-Backbone interact. energy: 0.931 local terms energy: -142.669883 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -538.715511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.715511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.860558 (E_RNA) where: Base-Base interactions energy: -399.771 where: short stacking energy: -148.840 Base-Backbone interact. energy: -1.527 local terms energy: -138.563100 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -502.778567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.778567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.416011 (E_RNA) where: Base-Base interactions energy: -368.204 where: short stacking energy: -131.676 Base-Backbone interact. energy: 0.373 local terms energy: -137.585241 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -490.428047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.428047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.165012 (E_RNA) where: Base-Base interactions energy: -360.691 where: short stacking energy: -137.343 Base-Backbone interact. energy: -0.434 local terms energy: -132.300917 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -432.054997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.054997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.704426 (E_RNA) where: Base-Base interactions energy: -309.111 where: short stacking energy: -113.604 Base-Backbone interact. energy: 1.435 local terms energy: -127.028279 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -500.474444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.474444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.419772 (E_RNA) where: Base-Base interactions energy: -377.557 where: short stacking energy: -140.491 Base-Backbone interact. energy: -0.357 local terms energy: -128.506123 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -363.563239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.563239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.732416 (E_RNA) where: Base-Base interactions energy: -278.327 where: short stacking energy: -86.174 Base-Backbone interact. energy: 2.317 local terms energy: -98.723129 where: bonds (distance) C4'-P energy: -11.687 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -23.035 Dist. restrs. and SS energy: 11.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -587.833781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.833781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.969351 (E_RNA) where: Base-Base interactions energy: -431.379 where: short stacking energy: -167.279 Base-Backbone interact. energy: -0.053 local terms energy: -156.538113 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -52.587 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -581.006372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.006372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.162453 (E_RNA) where: Base-Base interactions energy: -424.202 where: short stacking energy: -162.914 Base-Backbone interact. energy: -0.013 local terms energy: -156.948300 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -48.594 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: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -540.607274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.607274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.675250 (E_RNA) where: Base-Base interactions energy: -392.200 where: short stacking energy: -142.915 Base-Backbone interact. energy: -0.591 local terms energy: -148.884256 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -38.919 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: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -534.925055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.925055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.646931 (E_RNA) where: Base-Base interactions energy: -392.970 where: short stacking energy: -140.482 Base-Backbone interact. energy: 0.320 local terms energy: -142.997278 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -39.979 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: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -539.305844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.305844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.754987 (E_RNA) where: Base-Base interactions energy: -394.614 where: short stacking energy: -142.929 Base-Backbone interact. energy: -2.404 local terms energy: -145.659348 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.922 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -504.234309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.234309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.970472 (E_RNA) where: Base-Base interactions energy: -375.495 where: short stacking energy: -137.572 Base-Backbone interact. energy: -0.382 local terms energy: -132.093050 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -504.954313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.954313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.643116 (E_RNA) where: Base-Base interactions energy: -364.865 where: short stacking energy: -134.880 Base-Backbone interact. energy: 3.338 local terms energy: -150.115932 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 6.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -494.303643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.303643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.198393 (E_RNA) where: Base-Base interactions energy: -368.769 where: short stacking energy: -134.466 Base-Backbone interact. energy: 0.317 local terms energy: -126.747186 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -408.010755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.010755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.830980 (E_RNA) where: Base-Base interactions energy: -314.508 where: short stacking energy: -108.229 Base-Backbone interact. energy: 2.866 local terms energy: -101.188496 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -24.724 Dist. restrs. and SS energy: 4.820 (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: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -369.835271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.835271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.988296 (E_RNA) where: Base-Base interactions energy: -270.903 where: short stacking energy: -98.305 Base-Backbone interact. energy: -0.419 local terms energy: -109.666243 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -23.811 Dist. restrs. and SS energy: 11.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -584.589447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.589447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.790870 (E_RNA) where: Base-Base interactions energy: -431.082 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.246 local terms energy: -153.463349 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -48.157 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: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -585.292520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.292520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.488769 (E_RNA) where: Base-Base interactions energy: -424.497 where: short stacking energy: -163.616 Base-Backbone interact. energy: -0.001 local terms energy: -160.990786 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -49.605 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: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -555.498342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.498342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.896690 (E_RNA) where: Base-Base interactions energy: -405.020 where: short stacking energy: -151.875 Base-Backbone interact. energy: -2.241 local terms energy: -149.635077 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -534.530891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.530891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.595573 (E_RNA) where: Base-Base interactions energy: -389.085 where: short stacking energy: -133.665 Base-Backbone interact. energy: -0.958 local terms energy: -146.553049 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -520.700872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.700872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.666387 (E_RNA) where: Base-Base interactions energy: -378.596 where: short stacking energy: -135.374 Base-Backbone interact. energy: -1.176 local terms energy: -141.894212 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -516.216325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.216325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.812325 (E_RNA) where: Base-Base interactions energy: -382.079 where: short stacking energy: -140.207 Base-Backbone interact. energy: -1.226 local terms energy: -134.394137 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -502.371769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.371769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.384831 (E_RNA) where: Base-Base interactions energy: -367.016 where: short stacking energy: -134.915 Base-Backbone interact. energy: -0.511 local terms energy: -138.858268 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -497.555969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.555969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.915053 (E_RNA) where: Base-Base interactions energy: -368.723 where: short stacking energy: -138.703 Base-Backbone interact. energy: -1.549 local terms energy: -130.648008 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -415.859051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.859051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.299500 (E_RNA) where: Base-Base interactions energy: -309.976 where: short stacking energy: -103.639 Base-Backbone interact. energy: 4.288 local terms energy: -116.611087 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -23.143 Dist. restrs. and SS energy: 6.440 (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: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -366.060023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.060023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.292358 (E_RNA) where: Base-Base interactions energy: -280.307 where: short stacking energy: -93.429 Base-Backbone interact. energy: 2.096 local terms energy: -99.081456 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -25.567 Dist. restrs. and SS energy: 11.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -597.032003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.032003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.301890 (E_RNA) where: Base-Base interactions energy: -431.800 where: short stacking energy: -166.883 Base-Backbone interact. energy: -0.004 local terms energy: -165.498454 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -48.132 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: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -590.294591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.294591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.748513 (E_RNA) where: Base-Base interactions energy: -421.210 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.004 local terms energy: -169.534878 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -50.792 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: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -536.452699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.452699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.449469 (E_RNA) where: Base-Base interactions energy: -391.640 where: short stacking energy: -144.969 Base-Backbone interact. energy: 0.375 local terms energy: -148.185147 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -536.070619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.070619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.644077 (E_RNA) where: Base-Base interactions energy: -392.269 where: short stacking energy: -142.466 Base-Backbone interact. energy: 0.102 local terms energy: -144.477233 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -520.964636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.964636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.201307 (E_RNA) where: Base-Base interactions energy: -381.720 where: short stacking energy: -136.790 Base-Backbone interact. energy: 0.692 local terms energy: -142.173069 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 2.237 (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: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -524.144333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.144333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.800146 (E_RNA) where: Base-Base interactions energy: -377.944 where: short stacking energy: -134.299 Base-Backbone interact. energy: -1.456 local terms energy: -145.400310 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -34.325 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -36.654 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: 197 Temperature: 1.200000 Total energy: -518.669792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.669792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.254811 (E_RNA) where: Base-Base interactions energy: -380.062 where: short stacking energy: -138.234 Base-Backbone interact. energy: 2.782 local terms energy: -142.974434 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -493.959148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.959148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.521806 (E_RNA) where: Base-Base interactions energy: -358.415 where: short stacking energy: -133.269 Base-Backbone interact. energy: 0.079 local terms energy: -138.186347 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -38.942 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: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -408.201584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.201584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.010320 (E_RNA) where: Base-Base interactions energy: -301.607 where: short stacking energy: -101.281 Base-Backbone interact. energy: -0.224 local terms energy: -112.179231 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -27.276 Dist. restrs. and SS energy: 5.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -363.883482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.883482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.704109 (E_RNA) where: Base-Base interactions energy: -258.221 where: short stacking energy: -94.291 Base-Backbone interact. energy: -1.601 local terms energy: -113.881267 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -25.299 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: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -596.433201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.433201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.569499 (E_RNA) where: Base-Base interactions energy: -433.155 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.000 local terms energy: -163.669017 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -568.946849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.946849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.512308 (E_RNA) where: Base-Base interactions energy: -413.826 where: short stacking energy: -155.905 Base-Backbone interact. energy: -0.003 local terms energy: -155.827626 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 0.565 (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: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -540.874768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.874768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.580482 (E_RNA) where: Base-Base interactions energy: -394.433 where: short stacking energy: -143.376 Base-Backbone interact. energy: -0.212 local terms energy: -146.935720 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -544.440037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.440037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.769658 (E_RNA) where: Base-Base interactions energy: -392.482 where: short stacking energy: -144.315 Base-Backbone interact. energy: -0.481 local terms energy: -151.806724 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -38.125 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: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -524.567363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.567363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.379356 (E_RNA) where: Base-Base interactions energy: -373.794 where: short stacking energy: -132.239 Base-Backbone interact. energy: -1.171 local terms energy: -150.414109 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -511.854799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.854799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.671117 (E_RNA) where: Base-Base interactions energy: -390.424 where: short stacking energy: -139.600 Base-Backbone interact. energy: 1.254 local terms energy: -127.500411 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -38.436 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: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -499.882938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.882938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.313119 (E_RNA) where: Base-Base interactions energy: -372.747 where: short stacking energy: -142.110 Base-Backbone interact. energy: -0.206 local terms energy: -133.360739 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: 6.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -501.996074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.996074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.573256 (E_RNA) where: Base-Base interactions energy: -372.133 where: short stacking energy: -140.360 Base-Backbone interact. energy: -0.130 local terms energy: -132.723707 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 2.577 (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: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -409.979381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.979381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.483891 (E_RNA) where: Base-Base interactions energy: -315.876 where: short stacking energy: -115.754 Base-Backbone interact. energy: 0.756 local terms energy: -104.363873 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -26.497 Dist. restrs. and SS energy: 9.505 (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: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -410.151258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.151258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.342257 (E_RNA) where: Base-Base interactions energy: -310.109 where: short stacking energy: -117.848 Base-Backbone interact. energy: 2.171 local terms energy: -108.989711 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -27.018 Dist. restrs. and SS energy: 6.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -594.276735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.276735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.419499 (E_RNA) where: Base-Base interactions energy: -434.563 where: short stacking energy: -173.020 Base-Backbone interact. energy: -0.001 local terms energy: -159.855341 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -51.167 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: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -579.672397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.672397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.094923 (E_RNA) where: Base-Base interactions energy: -425.116 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.013 local terms energy: -154.966053 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -539.966168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.966168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.220460 (E_RNA) where: Base-Base interactions energy: -391.883 where: short stacking energy: -143.796 Base-Backbone interact. energy: -0.866 local terms energy: -152.471920 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -38.127 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: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -539.722088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.722088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.033563 (E_RNA) where: Base-Base interactions energy: -391.185 where: short stacking energy: -138.089 Base-Backbone interact. energy: -0.241 local terms energy: -148.607924 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -530.027612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.027612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.862982 (E_RNA) where: Base-Base interactions energy: -393.437 where: short stacking energy: -147.431 Base-Backbone interact. energy: -1.643 local terms energy: -135.783277 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -517.502790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.502790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.119922 (E_RNA) where: Base-Base interactions energy: -381.106 where: short stacking energy: -143.217 Base-Backbone interact. energy: 3.577 local terms energy: -142.591526 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -501.866507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.866507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.920712 (E_RNA) where: Base-Base interactions energy: -358.987 where: short stacking energy: -133.696 Base-Backbone interact. energy: -0.684 local terms energy: -145.249806 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -485.964733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.964733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.870403 (E_RNA) where: Base-Base interactions energy: -358.146 where: short stacking energy: -138.294 Base-Backbone interact. energy: 1.083 local terms energy: -131.794534 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -403.989528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.989528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.799439 (E_RNA) where: Base-Base interactions energy: -318.402 where: short stacking energy: -112.774 Base-Backbone interact. energy: 3.550 local terms energy: -100.771643 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 10.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -411.636201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.636201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.086295 (E_RNA) where: Base-Base interactions energy: -324.540 where: short stacking energy: -120.485 Base-Backbone interact. energy: -0.648 local terms energy: -96.898379 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 10.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -587.529862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.529862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.778915 (E_RNA) where: Base-Base interactions energy: -429.451 where: short stacking energy: -166.004 Base-Backbone interact. energy: -0.003 local terms energy: -158.325561 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -49.901 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: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -585.651423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.651423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.377504 (E_RNA) where: Base-Base interactions energy: -427.464 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.136 local terms energy: -158.777223 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -49.906 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: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -537.445030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.445030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.838771 (E_RNA) where: Base-Base interactions energy: -388.949 where: short stacking energy: -145.914 Base-Backbone interact. energy: 0.339 local terms energy: -151.228849 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -39.697 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: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -539.764242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.764242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.916855 (E_RNA) where: Base-Base interactions energy: -399.580 where: short stacking energy: -148.271 Base-Backbone interact. energy: 0.260 local terms energy: -142.596283 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -523.697220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.697220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.895830 (E_RNA) where: Base-Base interactions energy: -395.961 where: short stacking energy: -144.989 Base-Backbone interact. energy: 5.058 local terms energy: -136.992539 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 4.199 (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: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -517.030081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.030081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.041470 (E_RNA) where: Base-Base interactions energy: -381.750 where: short stacking energy: -136.155 Base-Backbone interact. energy: -0.425 local terms energy: -136.772868 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -507.271709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.271709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.383752 (E_RNA) where: Base-Base interactions energy: -382.433 where: short stacking energy: -144.116 Base-Backbone interact. energy: 0.200 local terms energy: -128.436155 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -500.888569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.888569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.016310 (E_RNA) where: Base-Base interactions energy: -386.088 where: short stacking energy: -140.177 Base-Backbone interact. energy: 0.582 local terms energy: -116.510440 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -407.260313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.260313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.079569 (E_RNA) where: Base-Base interactions energy: -310.027 where: short stacking energy: -117.055 Base-Backbone interact. energy: 4.121 local terms energy: -109.174191 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 7.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -381.089598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.089598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.485192 (E_RNA) where: Base-Base interactions energy: -289.185 where: short stacking energy: -100.991 Base-Backbone interact. energy: 0.842 local terms energy: -102.142240 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -24.134 Dist. restrs. and SS energy: 9.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -595.693889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.693889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.877478 (E_RNA) where: Base-Base interactions energy: -430.156 where: short stacking energy: -169.144 Base-Backbone interact. energy: -0.006 local terms energy: -165.714752 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -51.661 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: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -585.106330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.106330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.070995 (E_RNA) where: Base-Base interactions energy: -421.323 where: short stacking energy: -163.011 Base-Backbone interact. energy: 1.368 local terms energy: -166.115314 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -48.042 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: 201 Temperature: 1.000000 Total energy: -547.507527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.507527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.977884 (E_RNA) where: Base-Base interactions energy: -408.385 where: short stacking energy: -150.000 Base-Backbone interact. energy: -0.824 local terms energy: -138.768527 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -39.890 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: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -526.474598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.474598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.068353 (E_RNA) where: Base-Base interactions energy: -380.171 where: short stacking energy: -145.430 Base-Backbone interact. energy: -0.324 local terms energy: -152.573479 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 6.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -531.505927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.505927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.120692 (E_RNA) where: Base-Base interactions energy: -395.165 where: short stacking energy: -141.327 Base-Backbone interact. energy: 1.636 local terms energy: -138.592389 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -510.321086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.321086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.538973 (E_RNA) where: Base-Base interactions energy: -365.871 where: short stacking energy: -133.989 Base-Backbone interact. energy: 0.253 local terms energy: -146.921471 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -497.057742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.057742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.869748 (E_RNA) where: Base-Base interactions energy: -371.295 where: short stacking energy: -141.479 Base-Backbone interact. energy: 0.855 local terms energy: -128.429664 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -504.480811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.480811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.675751 (E_RNA) where: Base-Base interactions energy: -382.543 where: short stacking energy: -142.271 Base-Backbone interact. energy: 0.732 local terms energy: -123.865339 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -36.635 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -392.236751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.236751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.409780 (E_RNA) where: Base-Base interactions energy: -279.842 where: short stacking energy: -103.397 Base-Backbone interact. energy: -2.253 local terms energy: -118.314542 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -28.025 Dist. restrs. and SS energy: 8.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -403.691222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.691222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.902515 (E_RNA) where: Base-Base interactions energy: -303.124 where: short stacking energy: -103.299 Base-Backbone interact. energy: 2.420 local terms energy: -106.198906 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -592.770174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.770174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.009502 (E_RNA) where: Base-Base interactions energy: -429.680 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.008 local terms energy: -164.670836 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -588.034022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.034022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.108340 (E_RNA) where: Base-Base interactions energy: -417.222 where: short stacking energy: -160.308 Base-Backbone interact. energy: -0.005 local terms energy: -170.880500 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -549.471415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.471415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.075458 (E_RNA) where: Base-Base interactions energy: -408.808 where: short stacking energy: -153.582 Base-Backbone interact. energy: 0.103 local terms energy: -141.370451 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -529.502125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.502125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.781887 (E_RNA) where: Base-Base interactions energy: -391.619 where: short stacking energy: -143.560 Base-Backbone interact. energy: 2.521 local terms energy: -143.684456 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -41.648 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -514.518908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.518908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.463343 (E_RNA) where: Base-Base interactions energy: -373.492 where: short stacking energy: -135.748 Base-Backbone interact. energy: -0.950 local terms energy: -142.324112 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -520.843344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.843344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.166646 (E_RNA) where: Base-Base interactions energy: -380.395 where: short stacking energy: -135.024 Base-Backbone interact. energy: 3.014 local terms energy: -144.784824 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -499.743634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.743634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.723500 (E_RNA) where: Base-Base interactions energy: -365.761 where: short stacking energy: -136.349 Base-Backbone interact. energy: -1.210 local terms energy: -133.752660 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -496.632399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.632399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.125903 (E_RNA) where: Base-Base interactions energy: -361.442 where: short stacking energy: -140.952 Base-Backbone interact. energy: 1.288 local terms energy: -140.120783 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -422.216142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.216142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.898197 (E_RNA) where: Base-Base interactions energy: -314.289 where: short stacking energy: -106.813 Base-Backbone interact. energy: -0.692 local terms energy: -114.917319 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -23.733 Dist. restrs. and SS energy: 7.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -408.638104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.638104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.037891 (E_RNA) where: Base-Base interactions energy: -296.581 where: short stacking energy: -100.010 Base-Backbone interact. energy: -0.510 local terms energy: -116.947514 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -590.821525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.821525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.186391 (E_RNA) where: Base-Base interactions energy: -428.031 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.004 local terms energy: -163.151690 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -51.437 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: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -587.860801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.860801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.408241 (E_RNA) where: Base-Base interactions energy: -425.228 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.600 local terms energy: -162.581063 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -538.082062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.082062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.305933 (E_RNA) where: Base-Base interactions energy: -389.488 where: short stacking energy: -149.540 Base-Backbone interact. energy: 0.132 local terms energy: -151.237939 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -526.044050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.044050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.868763 (E_RNA) where: Base-Base interactions energy: -385.165 where: short stacking energy: -145.471 Base-Backbone interact. energy: 0.271 local terms energy: -143.975148 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -530.313288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.313288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.573985 (E_RNA) where: Base-Base interactions energy: -395.958 where: short stacking energy: -143.935 Base-Backbone interact. energy: 0.639 local terms energy: -138.255472 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -515.734192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.734192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.569484 (E_RNA) where: Base-Base interactions energy: -376.828 where: short stacking energy: -140.802 Base-Backbone interact. energy: 0.125 local terms energy: -142.866960 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -502.930804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.930804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.259728 (E_RNA) where: Base-Base interactions energy: -377.255 where: short stacking energy: -136.017 Base-Backbone interact. energy: 1.713 local terms energy: -128.717027 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -484.172002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.172002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.395882 (E_RNA) where: Base-Base interactions energy: -360.460 where: short stacking energy: -127.661 Base-Backbone interact. energy: -0.826 local terms energy: -136.366004 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -32.945 Dist. restrs. and SS energy: 5.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.257 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -417.969649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.969649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.515723 (E_RNA) where: Base-Base interactions energy: -315.188 where: short stacking energy: -116.116 Base-Backbone interact. energy: -1.833 local terms energy: -107.866422 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -27.615 Dist. restrs. and SS energy: 6.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -392.222277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.222277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.199892 (E_RNA) where: Base-Base interactions energy: -300.452 where: short stacking energy: -101.377 Base-Backbone interact. energy: 2.923 local terms energy: -102.670877 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -22.690 Dist. restrs. and SS energy: 7.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -598.638066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.638066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.274819 (E_RNA) where: Base-Base interactions energy: -433.567 where: short stacking energy: -167.753 Base-Backbone interact. energy: -0.123 local terms energy: -165.585220 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -51.707 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: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -586.684677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.684677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.042142 (E_RNA) where: Base-Base interactions energy: -431.208 where: short stacking energy: -173.347 Base-Backbone interact. energy: -0.001 local terms energy: -155.833693 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -546.662020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.662020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.054610 (E_RNA) where: Base-Base interactions energy: -401.974 where: short stacking energy: -146.611 Base-Backbone interact. energy: 3.719 local terms energy: -148.799343 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -524.893281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.893281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.555814 (E_RNA) where: Base-Base interactions energy: -393.892 where: short stacking energy: -145.497 Base-Backbone interact. energy: 2.181 local terms energy: -137.600621 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.756 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -521.940806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.940806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.436873 (E_RNA) where: Base-Base interactions energy: -381.405 where: short stacking energy: -139.004 Base-Backbone interact. energy: -1.443 local terms energy: -141.589088 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -532.346522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.346522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.710200 (E_RNA) where: Base-Base interactions energy: -387.691 where: short stacking energy: -148.025 Base-Backbone interact. energy: 2.776 local terms energy: -150.794383 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 3.364 (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: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -502.307679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.307679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.307617 (E_RNA) where: Base-Base interactions energy: -372.117 where: short stacking energy: -133.155 Base-Backbone interact. energy: 0.694 local terms energy: -135.624980 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.741 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -488.726075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.726075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.795217 (E_RNA) where: Base-Base interactions energy: -361.136 where: short stacking energy: -138.529 Base-Backbone interact. energy: -2.136 local terms energy: -127.523791 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -415.391775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.391775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.620446 (E_RNA) where: Base-Base interactions energy: -305.711 where: short stacking energy: -114.717 Base-Backbone interact. energy: -1.551 local terms energy: -112.358761 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -412.417041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.417041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.573737 (E_RNA) where: Base-Base interactions energy: -305.678 where: short stacking energy: -105.645 Base-Backbone interact. energy: -0.979 local terms energy: -113.917154 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -25.677 Dist. restrs. and SS energy: 8.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -591.456418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.456418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.589527 (E_RNA) where: Base-Base interactions energy: -427.554 where: short stacking energy: -164.405 Base-Backbone interact. energy: -0.001 local terms energy: -164.034564 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -588.676510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.676510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.884319 (E_RNA) where: Base-Base interactions energy: -420.838 where: short stacking energy: -165.980 Base-Backbone interact. energy: -0.002 local terms energy: -168.558071 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -547.452206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.452206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.589984 (E_RNA) where: Base-Base interactions energy: -407.031 where: short stacking energy: -146.004 Base-Backbone interact. energy: 0.753 local terms energy: -141.311730 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -39.537 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: 205 Temperature: 1.050000 Total energy: -542.273598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.273598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.087803 (E_RNA) where: Base-Base interactions energy: -399.546 where: short stacking energy: -151.311 Base-Backbone interact. energy: 0.931 local terms energy: -144.472900 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -40.504 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: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -526.907752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.907752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.901531 (E_RNA) where: Base-Base interactions energy: -396.360 where: short stacking energy: -144.116 Base-Backbone interact. energy: -0.810 local terms energy: -132.081401 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -522.175055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.175055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.925683 (E_RNA) where: Base-Base interactions energy: -381.494 where: short stacking energy: -143.668 Base-Backbone interact. energy: 2.213 local terms energy: -146.644673 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -510.706849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.706849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.578080 (E_RNA) where: Base-Base interactions energy: -372.297 where: short stacking energy: -139.252 Base-Backbone interact. energy: 1.403 local terms energy: -140.997616 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -482.297200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.297200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.069911 (E_RNA) where: Base-Base interactions energy: -367.668 where: short stacking energy: -129.319 Base-Backbone interact. energy: 0.294 local terms energy: -116.696455 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -408.947765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.947765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.271633 (E_RNA) where: Base-Base interactions energy: -299.171 where: short stacking energy: -106.318 Base-Backbone interact. energy: 2.438 local terms energy: -117.537838 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -22.831 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -403.080087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.080087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.470785 (E_RNA) where: Base-Base interactions energy: -311.073 where: short stacking energy: -112.313 Base-Backbone interact. energy: 1.727 local terms energy: -100.124852 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -29.666 Dist. restrs. and SS energy: 6.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -592.851846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.851846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.407030 (E_RNA) where: Base-Base interactions energy: -426.944 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.001 local terms energy: -166.461882 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -586.842671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.842671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.276231 (E_RNA) where: Base-Base interactions energy: -428.774 where: short stacking energy: -165.629 Base-Backbone interact. energy: -0.168 local terms energy: -158.333602 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -50.158 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: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -545.979267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.979267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.566136 (E_RNA) where: Base-Base interactions energy: -401.483 where: short stacking energy: -147.095 Base-Backbone interact. energy: 1.962 local terms energy: -147.044970 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -540.444681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.444681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.744520 (E_RNA) where: Base-Base interactions energy: -387.986 where: short stacking energy: -140.781 Base-Backbone interact. energy: -0.722 local terms energy: -153.036118 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -528.248814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.248814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.968444 (E_RNA) where: Base-Base interactions energy: -387.350 where: short stacking energy: -142.074 Base-Backbone interact. energy: -1.255 local terms energy: -141.364069 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -39.787 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: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -520.682342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.682342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.745851 (E_RNA) where: Base-Base interactions energy: -379.999 where: short stacking energy: -147.163 Base-Backbone interact. energy: 0.078 local terms energy: -143.823998 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -502.696871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.696871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.720561 (E_RNA) where: Base-Base interactions energy: -379.468 where: short stacking energy: -136.016 Base-Backbone interact. energy: -0.816 local terms energy: -124.242750 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -495.270355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.270355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.069182 (E_RNA) where: Base-Base interactions energy: -366.737 where: short stacking energy: -140.639 Base-Backbone interact. energy: 0.947 local terms energy: -130.278927 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -37.528 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: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -403.199848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.199848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.027528 (E_RNA) where: Base-Base interactions energy: -297.079 where: short stacking energy: -110.969 Base-Backbone interact. energy: 4.886 local terms energy: -116.834694 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -27.966 Dist. restrs. and SS energy: 5.828 (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: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -404.416891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.416891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.994016 (E_RNA) where: Base-Base interactions energy: -303.677 where: short stacking energy: -107.328 Base-Backbone interact. energy: 0.980 local terms energy: -105.297226 where: bonds (distance) C4'-P energy: -12.937 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -587.722795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.722795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.233043 (E_RNA) where: Base-Base interactions energy: -428.133 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.043 local terms energy: -160.057070 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -582.610903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.610903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.784554 (E_RNA) where: Base-Base interactions energy: -428.283 where: short stacking energy: -166.923 Base-Backbone interact. energy: -0.001 local terms energy: -154.500660 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -48.358 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: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -539.606342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.606342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.002805 (E_RNA) where: Base-Base interactions energy: -395.781 where: short stacking energy: -145.742 Base-Backbone interact. energy: 2.278 local terms energy: -148.499522 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -38.003 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: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -535.147470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.147470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.821016 (E_RNA) where: Base-Base interactions energy: -392.276 where: short stacking energy: -148.942 Base-Backbone interact. energy: -0.503 local terms energy: -143.041670 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -41.771 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: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -521.206713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.206713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.756564 (E_RNA) where: Base-Base interactions energy: -393.195 where: short stacking energy: -143.384 Base-Backbone interact. energy: 0.891 local terms energy: -129.813581 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -529.496371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.496371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.973374 (E_RNA) where: Base-Base interactions energy: -385.560 where: short stacking energy: -143.565 Base-Backbone interact. energy: -1.098 local terms energy: -146.315408 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -40.669 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: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -511.357436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.357436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.740574 (E_RNA) where: Base-Base interactions energy: -379.242 where: short stacking energy: -136.380 Base-Backbone interact. energy: -1.022 local terms energy: -134.476124 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -496.743615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.743615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.569802 (E_RNA) where: Base-Base interactions energy: -377.520 where: short stacking energy: -134.569 Base-Backbone interact. energy: -1.569 local terms energy: -119.481255 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -12.970 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -381.874962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.874962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.442268 (E_RNA) where: Base-Base interactions energy: -275.286 where: short stacking energy: -91.703 Base-Backbone interact. energy: -0.455 local terms energy: -115.715534 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -20.014 Dist. restrs. and SS energy: 7.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -378.874523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.874523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.661169 (E_RNA) where: Base-Base interactions energy: -282.510 where: short stacking energy: -101.149 Base-Backbone interact. energy: 1.574 local terms energy: -103.724872 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -25.988 Dist. restrs. and SS energy: 5.787 (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: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -595.347240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.347240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.739970 (E_RNA) where: Base-Base interactions energy: -429.003 where: short stacking energy: -165.952 Base-Backbone interact. energy: -0.006 local terms energy: -167.881602 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -587.953437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.953437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.213064 (E_RNA) where: Base-Base interactions energy: -433.012 where: short stacking energy: -166.603 Base-Backbone interact. energy: -0.005 local terms energy: -155.196637 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -48.874 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: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -545.737756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.737756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.650966 (E_RNA) where: Base-Base interactions energy: -396.081 where: short stacking energy: -139.329 Base-Backbone interact. energy: 1.658 local terms energy: -152.228848 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -35.932 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: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -527.601921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.601921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.490396 (E_RNA) where: Base-Base interactions energy: -395.303 where: short stacking energy: -150.410 Base-Backbone interact. energy: -0.682 local terms energy: -132.505407 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -532.186830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.186830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.426111 (E_RNA) where: Base-Base interactions energy: -379.782 where: short stacking energy: -140.757 Base-Backbone interact. energy: 1.128 local terms energy: -155.772143 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -507.105811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.105811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.146243 (E_RNA) where: Base-Base interactions energy: -383.273 where: short stacking energy: -142.237 Base-Backbone interact. energy: 0.562 local terms energy: -127.129264 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -507.801308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.801308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.954735 (E_RNA) where: Base-Base interactions energy: -378.144 where: short stacking energy: -143.217 Base-Backbone interact. energy: -1.984 local terms energy: -128.826797 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -493.298132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.298132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.758604 (E_RNA) where: Base-Base interactions energy: -359.591 where: short stacking energy: -131.136 Base-Backbone interact. energy: -1.140 local terms energy: -136.027099 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -404.104411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.104411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.741260 (E_RNA) where: Base-Base interactions energy: -294.071 where: short stacking energy: -103.586 Base-Backbone interact. energy: -1.732 local terms energy: -115.937809 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -27.730 Dist. restrs. and SS energy: 7.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -362.903797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.903797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.122374 (E_RNA) where: Base-Base interactions energy: -287.994 where: short stacking energy: -91.852 Base-Backbone interact. energy: 11.690 local terms energy: -89.818689 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -7.041 tors. eta vs tors. theta energy: -23.537 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -595.970792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.970792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.178285 (E_RNA) where: Base-Base interactions energy: -438.269 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.010 local terms energy: -157.898903 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -52.601 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: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -585.906718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.906718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.433199 (E_RNA) where: Base-Base interactions energy: -430.210 where: short stacking energy: -168.362 Base-Backbone interact. energy: -0.003 local terms energy: -156.219671 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -543.354218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.354218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.453405 (E_RNA) where: Base-Base interactions energy: -395.948 where: short stacking energy: -142.329 Base-Backbone interact. energy: -0.655 local terms energy: -147.850817 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -528.906659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.906659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.612485 (E_RNA) where: Base-Base interactions energy: -380.611 where: short stacking energy: -134.778 Base-Backbone interact. energy: -1.552 local terms energy: -150.449549 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -523.095711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.095711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.720992 (E_RNA) where: Base-Base interactions energy: -397.948 where: short stacking energy: -140.325 Base-Backbone interact. energy: 0.314 local terms energy: -129.086891 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -520.594610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.594610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.467484 (E_RNA) where: Base-Base interactions energy: -392.270 where: short stacking energy: -142.051 Base-Backbone interact. energy: -0.500 local terms energy: -128.697519 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -516.891578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.891578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.029871 (E_RNA) where: Base-Base interactions energy: -386.696 where: short stacking energy: -143.614 Base-Backbone interact. energy: -0.604 local terms energy: -133.730399 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -499.269734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.269734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.870698 (E_RNA) where: Base-Base interactions energy: -372.392 where: short stacking energy: -138.725 Base-Backbone interact. energy: 1.403 local terms energy: -128.882023 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -37.551 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: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -387.112914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.112914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.486558 (E_RNA) where: Base-Base interactions energy: -280.973 where: short stacking energy: -99.967 Base-Backbone interact. energy: -0.086 local terms energy: -111.427626 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -24.266 Dist. restrs. and SS energy: 5.374 (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: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -325.941672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.941672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.536463 (E_RNA) where: Base-Base interactions energy: -250.968 where: short stacking energy: -78.056 Base-Backbone interact. energy: 0.597 local terms energy: -91.165189 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -20.271 Dist. restrs. and SS energy: 15.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -598.927602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.927602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.078169 (E_RNA) where: Base-Base interactions energy: -434.729 where: short stacking energy: -174.616 Base-Backbone interact. energy: -0.001 local terms energy: -164.347940 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -51.485 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: 210 Temperature: 0.950000 Total energy: -591.111358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.111358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.306031 (E_RNA) where: Base-Base interactions energy: -427.878 where: short stacking energy: -161.843 Base-Backbone interact. energy: 0.007 local terms energy: -163.434960 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -51.539 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: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -535.126253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.126253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.994371 (E_RNA) where: Base-Base interactions energy: -397.024 where: short stacking energy: -144.557 Base-Backbone interact. energy: 0.611 local terms energy: -142.581331 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -546.517343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.517343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.885074 (E_RNA) where: Base-Base interactions energy: -402.146 where: short stacking energy: -146.702 Base-Backbone interact. energy: 0.183 local terms energy: -145.921873 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -538.650972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.650972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.370589 (E_RNA) where: Base-Base interactions energy: -393.169 where: short stacking energy: -143.593 Base-Backbone interact. energy: -0.303 local terms energy: -145.899066 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -520.416447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.416447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.946520 (E_RNA) where: Base-Base interactions energy: -383.958 where: short stacking energy: -140.825 Base-Backbone interact. energy: 0.782 local terms energy: -137.770488 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -37.363 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: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -494.807813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.807813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.596579 (E_RNA) where: Base-Base interactions energy: -364.035 where: short stacking energy: -134.005 Base-Backbone interact. energy: -0.530 local terms energy: -136.031993 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -38.867 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: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -506.227608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.227608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.365585 (E_RNA) where: Base-Base interactions energy: -376.775 where: short stacking energy: -134.144 Base-Backbone interact. energy: 1.634 local terms energy: -136.225396 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -43.990 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -396.679183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.679183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.907517 (E_RNA) where: Base-Base interactions energy: -297.449 where: short stacking energy: -107.108 Base-Backbone interact. energy: 2.834 local terms energy: -109.293059 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -24.401 Dist. restrs. and SS energy: 7.228 (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: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -309.214164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.214164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.703251 (E_RNA) where: Base-Base interactions energy: -229.512 where: short stacking energy: -84.345 Base-Backbone interact. energy: -0.070 local terms energy: -91.121384 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -20.767 Dist. restrs. and SS energy: 11.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -591.108627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.108627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.428897 (E_RNA) where: Base-Base interactions energy: -429.123 where: short stacking energy: -167.796 Base-Backbone interact. energy: -0.486 local terms energy: -161.820259 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -50.285 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: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -585.907839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.907839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.215761 (E_RNA) where: Base-Base interactions energy: -423.379 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.001 local terms energy: -163.843796 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -549.431478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.431478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.814409 (E_RNA) where: Base-Base interactions energy: -398.445 where: short stacking energy: -149.666 Base-Backbone interact. energy: 0.838 local terms energy: -152.207284 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -533.100662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.100662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.526015 (E_RNA) where: Base-Base interactions energy: -389.357 where: short stacking energy: -142.533 Base-Backbone interact. energy: 1.889 local terms energy: -149.985673 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -526.218583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.218583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.654282 (E_RNA) where: Base-Base interactions energy: -387.835 where: short stacking energy: -141.501 Base-Backbone interact. energy: -0.115 local terms energy: -141.704270 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -517.302903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.302903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.104685 (E_RNA) where: Base-Base interactions energy: -383.823 where: short stacking energy: -139.828 Base-Backbone interact. energy: -0.355 local terms energy: -138.227054 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.300 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -519.786608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.786608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.780616 (E_RNA) where: Base-Base interactions energy: -389.264 where: short stacking energy: -145.883 Base-Backbone interact. energy: -0.983 local terms energy: -130.533948 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -502.703694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.703694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.766287 (E_RNA) where: Base-Base interactions energy: -377.358 where: short stacking energy: -136.766 Base-Backbone interact. energy: 2.712 local terms energy: -131.120200 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -41.357 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: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -401.714295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.714295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.845910 (E_RNA) where: Base-Base interactions energy: -312.258 where: short stacking energy: -109.947 Base-Backbone interact. energy: 4.913 local terms energy: -100.500105 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -27.367 Dist. restrs. and SS energy: 6.132 (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: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -303.682082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.682082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.536242 (E_RNA) where: Base-Base interactions energy: -232.573 where: short stacking energy: -81.935 Base-Backbone interact. energy: -0.757 local terms energy: -86.206487 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -14.967 Dist. restrs. and SS energy: 15.854 (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: 212 Temperature: 0.900000 Total energy: -594.544985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.544985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.833135 (E_RNA) where: Base-Base interactions energy: -428.497 where: short stacking energy: -170.546 Base-Backbone interact. energy: -0.001 local terms energy: -166.335193 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -581.740853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.740853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.156353 (E_RNA) where: Base-Base interactions energy: -425.297 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.009 local terms energy: -156.850973 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -50.928 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: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -537.845240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.845240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.749646 (E_RNA) where: Base-Base interactions energy: -395.335 where: short stacking energy: -145.780 Base-Backbone interact. energy: 0.111 local terms energy: -143.525472 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -39.037 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: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -534.278020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.278020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.726031 (E_RNA) where: Base-Base interactions energy: -390.947 where: short stacking energy: -143.389 Base-Backbone interact. energy: -0.344 local terms energy: -144.631787 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -529.831445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.831445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.554756 (E_RNA) where: Base-Base interactions energy: -395.210 where: short stacking energy: -144.353 Base-Backbone interact. energy: -0.204 local terms energy: -135.140520 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -37.024 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: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -531.175514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.175514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.835712 (E_RNA) where: Base-Base interactions energy: -382.067 where: short stacking energy: -134.578 Base-Backbone interact. energy: -0.390 local terms energy: -149.378984 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -39.250 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: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -506.371669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.371669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.149236 (E_RNA) where: Base-Base interactions energy: -377.969 where: short stacking energy: -136.608 Base-Backbone interact. energy: -0.834 local terms energy: -128.346268 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -505.570089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.570089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.506814 (E_RNA) where: Base-Base interactions energy: -372.690 where: short stacking energy: -139.155 Base-Backbone interact. energy: -1.399 local terms energy: -135.417110 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -350.010980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.010980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.596963 (E_RNA) where: Base-Base interactions energy: -269.173 where: short stacking energy: -87.525 Base-Backbone interact. energy: 6.392 local terms energy: -96.815842 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -18.656 Dist. restrs. and SS energy: 9.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -392.435232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.435232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.907919 (E_RNA) where: Base-Base interactions energy: -285.668 where: short stacking energy: -93.085 Base-Backbone interact. energy: 0.992 local terms energy: -114.232769 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -595.156452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.156452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.520656 (E_RNA) where: Base-Base interactions energy: -427.345 where: short stacking energy: -160.231 Base-Backbone interact. energy: -0.001 local terms energy: -168.175386 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -51.942 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: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -585.249408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.249408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.451103 (E_RNA) where: Base-Base interactions energy: -423.694 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.001 local terms energy: -161.756245 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -48.902 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: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -548.529568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.529568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.475065 (E_RNA) where: Base-Base interactions energy: -415.051 where: short stacking energy: -153.790 Base-Backbone interact. energy: -0.257 local terms energy: -134.167052 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -39.273 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: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -544.540128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.540128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.323577 (E_RNA) where: Base-Base interactions energy: -387.810 where: short stacking energy: -137.676 Base-Backbone interact. energy: -0.677 local terms energy: -156.837252 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -39.000 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: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -524.801315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.801315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.143066 (E_RNA) where: Base-Base interactions energy: -386.488 where: short stacking energy: -135.532 Base-Backbone interact. energy: -0.023 local terms energy: -141.631945 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -504.427588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.427588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.003503 (E_RNA) where: Base-Base interactions energy: -373.329 where: short stacking energy: -137.101 Base-Backbone interact. energy: -0.388 local terms energy: -132.286821 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -32.862 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: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -510.306481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.306481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.092053 (E_RNA) where: Base-Base interactions energy: -377.522 where: short stacking energy: -135.696 Base-Backbone interact. energy: 2.167 local terms energy: -135.737066 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -40.645 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -508.648936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.648936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.116655 (E_RNA) where: Base-Base interactions energy: -384.838 where: short stacking energy: -140.383 Base-Backbone interact. energy: 1.067 local terms energy: -128.345528 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -429.235081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.235081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.871173 (E_RNA) where: Base-Base interactions energy: -306.705 where: short stacking energy: -107.351 Base-Backbone interact. energy: 3.880 local terms energy: -132.046683 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -28.421 Dist. restrs. and SS energy: 5.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -338.214482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.214482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.443853 (E_RNA) where: Base-Base interactions energy: -255.824 where: short stacking energy: -90.092 Base-Backbone interact. energy: 1.910 local terms energy: -93.530148 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -17.283 Dist. restrs. and SS energy: 9.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -597.972775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.972775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.360997 (E_RNA) where: Base-Base interactions energy: -430.036 where: short stacking energy: -170.454 Base-Backbone interact. energy: -0.003 local terms energy: -168.545238 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -588.730853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.730853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.016386 (E_RNA) where: Base-Base interactions energy: -423.908 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.001 local terms energy: -165.106839 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -50.845 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: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -554.473479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.473479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.984580 (E_RNA) where: Base-Base interactions energy: -404.742 where: short stacking energy: -145.152 Base-Backbone interact. energy: -1.053 local terms energy: -149.189657 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -41.736 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: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -558.170284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.170284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.393433 (E_RNA) where: Base-Base interactions energy: -400.567 where: short stacking energy: -150.953 Base-Backbone interact. energy: -0.131 local terms energy: -157.695428 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -42.171 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: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -511.121034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.121034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.426878 (E_RNA) where: Base-Base interactions energy: -383.415 where: short stacking energy: -134.988 Base-Backbone interact. energy: 0.844 local terms energy: -130.856051 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -519.876596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.876596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.142783 (E_RNA) where: Base-Base interactions energy: -379.866 where: short stacking energy: -141.474 Base-Backbone interact. energy: -0.596 local terms energy: -140.681542 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -509.197977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.197977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.765196 (E_RNA) where: Base-Base interactions energy: -377.137 where: short stacking energy: -135.553 Base-Backbone interact. energy: 0.054 local terms energy: -132.682432 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -500.905750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.905750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.783610 (E_RNA) where: Base-Base interactions energy: -360.287 where: short stacking energy: -130.650 Base-Backbone interact. energy: -1.214 local terms energy: -140.282484 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -37.036 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: 214 Temperature: 1.300000 Total energy: -397.535709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.535709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.534395 (E_RNA) where: Base-Base interactions energy: -281.409 where: short stacking energy: -103.674 Base-Backbone interact. energy: -0.485 local terms energy: -128.639782 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -26.116 Dist. restrs. and SS energy: 12.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -324.369207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.369207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.626755 (E_RNA) where: Base-Base interactions energy: -255.360 where: short stacking energy: -91.599 Base-Backbone interact. energy: -0.489 local terms energy: -83.778010 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -19.036 Dist. restrs. and SS energy: 15.258 (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: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -594.995983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.995983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.450870 (E_RNA) where: Base-Base interactions energy: -424.287 where: short stacking energy: -165.134 Base-Backbone interact. energy: -0.011 local terms energy: -171.152110 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -51.915 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: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -585.578698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.578698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.791166 (E_RNA) where: Base-Base interactions energy: -431.393 where: short stacking energy: -170.274 Base-Backbone interact. energy: -0.001 local terms energy: -154.397409 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -50.935 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: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -542.222758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.222758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.767446 (E_RNA) where: Base-Base interactions energy: -403.152 where: short stacking energy: -154.923 Base-Backbone interact. energy: -2.041 local terms energy: -137.574878 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -40.115 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: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -533.117339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.117339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.301608 (E_RNA) where: Base-Base interactions energy: -382.191 where: short stacking energy: -143.572 Base-Backbone interact. energy: 1.434 local terms energy: -154.545499 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -39.757 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: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -535.211266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.211266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.383395 (E_RNA) where: Base-Base interactions energy: -402.791 where: short stacking energy: -144.034 Base-Backbone interact. energy: -0.947 local terms energy: -133.645217 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -518.334710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.334710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.874661 (E_RNA) where: Base-Base interactions energy: -377.008 where: short stacking energy: -139.246 Base-Backbone interact. energy: -0.059 local terms energy: -144.807799 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -524.290264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.290264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.565527 (E_RNA) where: Base-Base interactions energy: -400.946 where: short stacking energy: -147.102 Base-Backbone interact. energy: 2.641 local terms energy: -127.260400 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -505.588985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.588985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.487364 (E_RNA) where: Base-Base interactions energy: -378.946 where: short stacking energy: -141.417 Base-Backbone interact. energy: -1.355 local terms energy: -126.320591 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 0.898 (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: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -400.057303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.057303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.538218 (E_RNA) where: Base-Base interactions energy: -305.783 where: short stacking energy: -113.082 Base-Backbone interact. energy: 1.547 local terms energy: -109.302498 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -27.626 Dist. restrs. and SS energy: 13.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -373.925544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.925544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.716020 (E_RNA) where: Base-Base interactions energy: -266.983 where: short stacking energy: -93.357 Base-Backbone interact. energy: 5.065 local terms energy: -116.798384 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -588.607499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.607499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.175524 (E_RNA) where: Base-Base interactions energy: -423.146 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.001 local terms energy: -166.536693 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -52.520 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -582.150383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.150383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.328055 (E_RNA) where: Base-Base interactions energy: -425.255 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.001 local terms energy: -157.072182 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -547.405438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.405438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.298529 (E_RNA) where: Base-Base interactions energy: -399.857 where: short stacking energy: -149.926 Base-Backbone interact. energy: -0.426 local terms energy: -148.015293 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -40.639 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: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -547.428738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.428738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.925107 (E_RNA) where: Base-Base interactions energy: -395.198 where: short stacking energy: -144.529 Base-Backbone interact. energy: 1.540 local terms energy: -154.267078 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -522.449810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.449810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.047463 (E_RNA) where: Base-Base interactions energy: -376.245 where: short stacking energy: -134.264 Base-Backbone interact. energy: -1.776 local terms energy: -146.026175 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -42.330 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -511.204641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.204641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.673100 (E_RNA) where: Base-Base interactions energy: -378.268 where: short stacking energy: -141.246 Base-Backbone interact. energy: -0.164 local terms energy: -135.241134 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -502.766940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.766940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.263298 (E_RNA) where: Base-Base interactions energy: -369.001 where: short stacking energy: -140.740 Base-Backbone interact. energy: -0.829 local terms energy: -134.434242 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -491.262667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.262667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.633110 (E_RNA) where: Base-Base interactions energy: -361.571 where: short stacking energy: -133.161 Base-Backbone interact. energy: 1.337 local terms energy: -138.398416 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -42.259 Dist. restrs. and SS energy: 7.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -377.928302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.928302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.242885 (E_RNA) where: Base-Base interactions energy: -281.090 where: short stacking energy: -94.594 Base-Backbone interact. energy: 1.226 local terms energy: -102.379238 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -22.833 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -393.649143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.649143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.701582 (E_RNA) where: Base-Base interactions energy: -288.345 where: short stacking energy: -103.017 Base-Backbone interact. energy: -0.794 local terms energy: -110.562350 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -27.650 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -588.420639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.420639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.484016 (E_RNA) where: Base-Base interactions energy: -427.871 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.006 local terms energy: -161.284539 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -582.660438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.660438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.457842 (E_RNA) where: Base-Base interactions energy: -425.024 where: short stacking energy: -166.875 Base-Backbone interact. energy: -0.001 local terms energy: -158.432871 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -49.192 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: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -550.907512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.907512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.209460 (E_RNA) where: Base-Base interactions energy: -406.852 where: short stacking energy: -149.682 Base-Backbone interact. energy: 0.465 local terms energy: -144.822623 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -40.700 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: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -543.839343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.839343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.751048 (E_RNA) where: Base-Base interactions energy: -402.238 where: short stacking energy: -147.849 Base-Backbone interact. energy: 2.071 local terms energy: -144.584122 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -38.983 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: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -532.033876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.033876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.543167 (E_RNA) where: Base-Base interactions energy: -396.871 where: short stacking energy: -147.215 Base-Backbone interact. energy: -1.286 local terms energy: -134.385633 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -40.944 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -528.293056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.293056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.562933 (E_RNA) where: Base-Base interactions energy: -390.645 where: short stacking energy: -140.656 Base-Backbone interact. energy: 0.101 local terms energy: -138.019534 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -37.004 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: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -513.266946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.266946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.528707 (E_RNA) where: Base-Base interactions energy: -382.552 where: short stacking energy: -139.630 Base-Backbone interact. energy: 0.240 local terms energy: -133.217225 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -42.320 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -487.850764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.850764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.238957 (E_RNA) where: Base-Base interactions energy: -368.800 where: short stacking energy: -138.035 Base-Backbone interact. energy: 1.221 local terms energy: -123.660222 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -382.206304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.206304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.085566 (E_RNA) where: Base-Base interactions energy: -300.107 where: short stacking energy: -107.607 Base-Backbone interact. energy: 0.272 local terms energy: -92.250140 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -22.418 Dist. restrs. and SS energy: 9.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -400.137275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.137275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.449605 (E_RNA) where: Base-Base interactions energy: -301.538 where: short stacking energy: -104.038 Base-Backbone interact. energy: 0.564 local terms energy: -108.475717 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 9.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -586.319268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.319268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.703320 (E_RNA) where: Base-Base interactions energy: -428.183 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.029 local terms energy: -158.964822 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -585.376600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.376600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.441039 (E_RNA) where: Base-Base interactions energy: -427.529 where: short stacking energy: -161.804 Base-Backbone interact. energy: -0.001 local terms energy: -157.910695 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -550.218679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.218679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.788132 (E_RNA) where: Base-Base interactions energy: -398.351 where: short stacking energy: -151.171 Base-Backbone interact. energy: -1.104 local terms energy: -151.333330 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -40.074 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: 218 Temperature: 1.050000 Total energy: -536.057979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.057979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.888903 (E_RNA) where: Base-Base interactions energy: -385.415 where: short stacking energy: -145.343 Base-Backbone interact. energy: -0.656 local terms energy: -150.818015 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -42.389 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: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -539.194933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.194933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.696654 (E_RNA) where: Base-Base interactions energy: -404.931 where: short stacking energy: -148.359 Base-Backbone interact. energy: -0.343 local terms energy: -134.422748 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -524.119853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.119853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.491148 (E_RNA) where: Base-Base interactions energy: -384.994 where: short stacking energy: -136.648 Base-Backbone interact. energy: 0.923 local terms energy: -142.420515 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -508.714886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.714886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.270123 (E_RNA) where: Base-Base interactions energy: -377.505 where: short stacking energy: -132.881 Base-Backbone interact. energy: -0.366 local terms energy: -131.399399 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -38.597 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: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -479.030930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.030930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.406828 (E_RNA) where: Base-Base interactions energy: -355.577 where: short stacking energy: -126.670 Base-Backbone interact. energy: 1.421 local terms energy: -128.250915 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -413.966939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.966939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.798918 (E_RNA) where: Base-Base interactions energy: -305.586 where: short stacking energy: -112.508 Base-Backbone interact. energy: -0.352 local terms energy: -117.861240 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 9.832 (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: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -401.129242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.129242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.741545 (E_RNA) where: Base-Base interactions energy: -299.383 where: short stacking energy: -103.068 Base-Backbone interact. energy: 0.932 local terms energy: -111.290655 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -22.046 Dist. restrs. and SS energy: 8.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -581.706714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.706714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.157727 (E_RNA) where: Base-Base interactions energy: -422.499 where: short stacking energy: -165.008 Base-Backbone interact. energy: 0.024 local terms energy: -160.524104 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -582.420577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.420577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.984671 (E_RNA) where: Base-Base interactions energy: -421.210 where: short stacking energy: -158.637 Base-Backbone interact. energy: -0.002 local terms energy: -161.772411 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -50.033 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: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -547.996689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.996689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.709128 (E_RNA) where: Base-Base interactions energy: -401.618 where: short stacking energy: -144.335 Base-Backbone interact. energy: -1.803 local terms energy: -146.288689 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -544.073025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.073025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.360194 (E_RNA) where: Base-Base interactions energy: -398.663 where: short stacking energy: -147.344 Base-Backbone interact. energy: 0.102 local terms energy: -145.799442 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -534.578392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.578392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.299136 (E_RNA) where: Base-Base interactions energy: -388.609 where: short stacking energy: -139.798 Base-Backbone interact. energy: 3.760 local terms energy: -150.449996 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -39.458 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: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -525.056861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.056861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.482930 (E_RNA) where: Base-Base interactions energy: -386.838 where: short stacking energy: -142.008 Base-Backbone interact. energy: -1.490 local terms energy: -138.155774 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -42.569 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: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -508.019369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.019369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.338801 (E_RNA) where: Base-Base interactions energy: -381.527 where: short stacking energy: -145.155 Base-Backbone interact. energy: 1.797 local terms energy: -131.608687 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -42.331 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: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -510.611395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.611395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.157468 (E_RNA) where: Base-Base interactions energy: -369.799 where: short stacking energy: -134.119 Base-Backbone interact. energy: -0.325 local terms energy: -142.033001 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -411.602378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.602378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.000967 (E_RNA) where: Base-Base interactions energy: -298.817 where: short stacking energy: -105.147 Base-Backbone interact. energy: 1.243 local terms energy: -126.996016 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -24.477 Dist. restrs. and SS energy: 11.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -368.254687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.254687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.413279 (E_RNA) where: Base-Base interactions energy: -291.219 where: short stacking energy: -93.408 Base-Backbone interact. energy: 2.398 local terms energy: -89.592309 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -24.692 Dist. restrs. and SS energy: 10.159 (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: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -583.235673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.235673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.614884 (E_RNA) where: Base-Base interactions energy: -429.474 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.042 local terms energy: -154.099307 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -51.998 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: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -586.593055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.593055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.239659 (E_RNA) where: Base-Base interactions energy: -423.869 where: short stacking energy: -156.799 Base-Backbone interact. energy: -0.004 local terms energy: -164.259058 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -534.058148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.058148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.983061 (E_RNA) where: Base-Base interactions energy: -405.113 where: short stacking energy: -150.858 Base-Backbone interact. energy: 0.601 local terms energy: -130.471115 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -530.021143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.021143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.529181 (E_RNA) where: Base-Base interactions energy: -395.325 where: short stacking energy: -141.791 Base-Backbone interact. energy: -0.963 local terms energy: -135.241236 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -534.487526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.487526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.010113 (E_RNA) where: Base-Base interactions energy: -402.719 where: short stacking energy: -153.020 Base-Backbone interact. energy: -0.269 local terms energy: -132.021400 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -522.365144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.365144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.216918 (E_RNA) where: Base-Base interactions energy: -393.921 where: short stacking energy: -147.578 Base-Backbone interact. energy: -0.237 local terms energy: -129.059148 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -39.199 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: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -502.077288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.077288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.179668 (E_RNA) where: Base-Base interactions energy: -364.875 where: short stacking energy: -135.910 Base-Backbone interact. energy: -0.338 local terms energy: -137.966921 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -492.020796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.020796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.992108 (E_RNA) where: Base-Base interactions energy: -366.072 where: short stacking energy: -128.672 Base-Backbone interact. energy: -0.132 local terms energy: -128.788323 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -29.875 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -400.210006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.210006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.364286 (E_RNA) where: Base-Base interactions energy: -292.349 where: short stacking energy: -109.613 Base-Backbone interact. energy: -0.373 local terms energy: -112.641829 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -25.286 Dist. restrs. and SS energy: 5.154 (S_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: 220 Temperature: 1.350000 Total energy: -393.472797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.472797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.133960 (E_RNA) where: Base-Base interactions energy: -286.522 where: short stacking energy: -90.758 Base-Backbone interact. energy: -1.001 local terms energy: -115.611064 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -24.334 Dist. restrs. and SS energy: 9.661 (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: 221 Temperature: 0.900000 Total energy: -591.625473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.625473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.242829 (E_RNA) where: Base-Base interactions energy: -429.549 where: short stacking energy: -169.414 Base-Backbone interact. energy: -0.002 local terms energy: -162.691680 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -52.007 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: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -581.037168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.037168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.336098 (E_RNA) where: Base-Base interactions energy: -419.022 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.024 local terms energy: -162.290100 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -538.676151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.676151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.034320 (E_RNA) where: Base-Base interactions energy: -403.562 where: short stacking energy: -146.867 Base-Backbone interact. energy: 2.734 local terms energy: -138.206180 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -37.566 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: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -548.626064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.626064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.111589 (E_RNA) where: Base-Base interactions energy: -404.175 where: short stacking energy: -144.964 Base-Backbone interact. energy: 1.952 local terms energy: -146.888884 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -519.149275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.149275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.781943 (E_RNA) where: Base-Base interactions energy: -380.920 where: short stacking energy: -138.151 Base-Backbone interact. energy: 3.089 local terms energy: -144.950999 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -530.819199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.819199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.981311 (E_RNA) where: Base-Base interactions energy: -390.255 where: short stacking energy: -136.496 Base-Backbone interact. energy: -1.459 local terms energy: -140.267131 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -37.765 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: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -499.497214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.497214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.545356 (E_RNA) where: Base-Base interactions energy: -366.579 where: short stacking energy: -136.329 Base-Backbone interact. energy: 0.344 local terms energy: -135.310939 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -486.392706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.392706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.592669 (E_RNA) where: Base-Base interactions energy: -370.775 where: short stacking energy: -136.732 Base-Backbone interact. energy: -0.433 local terms energy: -119.384644 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -397.525393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.525393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.579000 (E_RNA) where: Base-Base interactions energy: -303.239 where: short stacking energy: -95.862 Base-Backbone interact. energy: 6.396 local terms energy: -104.736393 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -388.044927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.044927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.036124 (E_RNA) where: Base-Base interactions energy: -293.183 where: short stacking energy: -98.570 Base-Backbone interact. energy: 1.778 local terms energy: -101.681227 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 4.991 (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: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -597.400386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.400386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.709877 (E_RNA) where: Base-Base interactions energy: -436.581 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.003 local terms energy: -161.125696 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -600.001329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.001329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.130592 (E_RNA) where: Base-Base interactions energy: -439.230 where: short stacking energy: -173.399 Base-Backbone interact. energy: -0.001 local terms energy: -161.993203 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -544.695042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.695042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.151375 (E_RNA) where: Base-Base interactions energy: -392.538 where: short stacking energy: -146.940 Base-Backbone interact. energy: -0.365 local terms energy: -153.247774 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 1.456 (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: 222 Temperature: 1.050000 Total energy: -538.082521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.082521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.572578 (E_RNA) where: Base-Base interactions energy: -399.616 where: short stacking energy: -146.042 Base-Backbone interact. energy: 3.615 local terms energy: -142.571092 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -527.981930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.981930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.978007 (E_RNA) where: Base-Base interactions energy: -390.522 where: short stacking energy: -142.365 Base-Backbone interact. energy: -1.619 local terms energy: -141.836509 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 5.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -530.526544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.526544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.088147 (E_RNA) where: Base-Base interactions energy: -393.274 where: short stacking energy: -140.045 Base-Backbone interact. energy: 1.362 local terms energy: -139.996349 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -503.125477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.125477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.552674 (E_RNA) where: Base-Base interactions energy: -364.682 where: short stacking energy: -132.021 Base-Backbone interact. energy: -0.519 local terms energy: -139.351791 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -504.019305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.019305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.640810 (E_RNA) where: Base-Base interactions energy: -382.065 where: short stacking energy: -146.738 Base-Backbone interact. energy: -0.559 local terms energy: -122.017465 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -38.312 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: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -408.260360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.260360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.829641 (E_RNA) where: Base-Base interactions energy: -314.169 where: short stacking energy: -113.935 Base-Backbone interact. energy: 1.019 local terms energy: -105.679912 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -26.044 Dist. restrs. and SS energy: 10.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -374.755405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.755405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.778598 (E_RNA) where: Base-Base interactions energy: -299.092 where: short stacking energy: -113.063 Base-Backbone interact. energy: -0.615 local terms energy: -89.070972 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -5.717 tors. eta vs tors. theta energy: -30.819 Dist. restrs. and SS energy: 14.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -593.942817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.942817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.311674 (E_RNA) where: Base-Base interactions energy: -424.871 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.001 local terms energy: -170.939838 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -587.698230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.698230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.172673 (E_RNA) where: Base-Base interactions energy: -424.411 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.003 local terms energy: -163.758994 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -549.696588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.696588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.087815 (E_RNA) where: Base-Base interactions energy: -403.354 where: short stacking energy: -147.165 Base-Backbone interact. energy: -0.920 local terms energy: -146.813719 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -542.711002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.711002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.757380 (E_RNA) where: Base-Base interactions energy: -391.379 where: short stacking energy: -143.163 Base-Backbone interact. energy: 0.894 local terms energy: -154.272726 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -41.847 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -530.567474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.567474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.268657 (E_RNA) where: Base-Base interactions energy: -404.037 where: short stacking energy: -149.614 Base-Backbone interact. energy: 3.280 local terms energy: -130.511920 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -39.750 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: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -511.208150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.208150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.188877 (E_RNA) where: Base-Base interactions energy: -367.298 where: short stacking energy: -133.985 Base-Backbone interact. energy: 0.412 local terms energy: -146.302118 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -514.649715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.649715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.407143 (E_RNA) where: Base-Base interactions energy: -379.372 where: short stacking energy: -139.347 Base-Backbone interact. energy: -0.320 local terms energy: -136.042821 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -495.485958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.485958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.441782 (E_RNA) where: Base-Base interactions energy: -374.786 where: short stacking energy: -136.139 Base-Backbone interact. energy: -0.142 local terms energy: -123.513645 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -399.794548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.794548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.313005 (E_RNA) where: Base-Base interactions energy: -295.772 where: short stacking energy: -109.943 Base-Backbone interact. energy: -0.919 local terms energy: -108.621450 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -23.755 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -396.513592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.513592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.946766 (E_RNA) where: Base-Base interactions energy: -292.088 where: short stacking energy: -111.957 Base-Backbone interact. energy: -1.621 local terms energy: -109.237801 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -29.469 Dist. restrs. and SS energy: 6.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -600.187153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.187153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.464359 (E_RNA) where: Base-Base interactions energy: -437.613 where: short stacking energy: -168.216 Base-Backbone interact. energy: -0.124 local terms energy: -162.727751 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -51.026 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: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -587.839444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.839444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.018773 (E_RNA) where: Base-Base interactions energy: -423.285 where: short stacking energy: -168.201 Base-Backbone interact. energy: -0.000 local terms energy: -164.733649 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -543.115665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.115665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.039135 (E_RNA) where: Base-Base interactions energy: -399.182 where: short stacking energy: -149.626 Base-Backbone interact. energy: 0.339 local terms energy: -146.196593 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -532.238659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.238659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.943794 (E_RNA) where: Base-Base interactions energy: -390.845 where: short stacking energy: -139.841 Base-Backbone interact. energy: 6.210 local terms energy: -148.308905 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -519.384483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.384483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.077596 (E_RNA) where: Base-Base interactions energy: -382.917 where: short stacking energy: -143.987 Base-Backbone interact. energy: 0.667 local terms energy: -138.826894 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -515.751469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.751469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.206131 (E_RNA) where: Base-Base interactions energy: -384.687 where: short stacking energy: -136.721 Base-Backbone interact. energy: -0.667 local terms energy: -130.852801 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -516.000715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.000715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.245483 (E_RNA) where: Base-Base interactions energy: -386.205 where: short stacking energy: -147.506 Base-Backbone interact. energy: -1.134 local terms energy: -131.749853 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -505.584137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.584137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.322937 (E_RNA) where: Base-Base interactions energy: -373.030 where: short stacking energy: -132.110 Base-Backbone interact. energy: 0.256 local terms energy: -134.548523 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -414.125414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.125414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.647303 (E_RNA) where: Base-Base interactions energy: -299.615 where: short stacking energy: -108.771 Base-Backbone interact. energy: 5.149 local terms energy: -126.181947 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -28.641 Dist. restrs. and SS energy: 6.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -400.840673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.840673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.595391 (E_RNA) where: Base-Base interactions energy: -297.588 where: short stacking energy: -112.637 Base-Backbone interact. energy: 2.644 local terms energy: -117.651063 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -24.522 Dist. restrs. and SS energy: 11.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -599.628432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.628432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.853854 (E_RNA) where: Base-Base interactions energy: -431.688 where: short stacking energy: -170.067 Base-Backbone interact. energy: -0.000 local terms energy: -168.614097 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -592.235962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.235962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.948376 (E_RNA) where: Base-Base interactions energy: -427.490 where: short stacking energy: -167.569 Base-Backbone interact. energy: 0.091 local terms energy: -165.607974 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -536.726667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.726667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.271593 (E_RNA) where: Base-Base interactions energy: -401.087 where: short stacking energy: -145.465 Base-Backbone interact. energy: -0.316 local terms energy: -135.868685 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -39.636 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: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -532.252325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.252325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.140002 (E_RNA) where: Base-Base interactions energy: -387.602 where: short stacking energy: -142.692 Base-Backbone interact. energy: 0.004 local terms energy: -145.541863 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -523.249711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.249711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.854268 (E_RNA) where: Base-Base interactions energy: -384.824 where: short stacking energy: -149.545 Base-Backbone interact. energy: 0.851 local terms energy: -140.881621 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -517.575304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.575304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.884960 (E_RNA) where: Base-Base interactions energy: -385.522 where: short stacking energy: -143.539 Base-Backbone interact. energy: 0.792 local terms energy: -134.155091 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -488.329560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.329560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.965332 (E_RNA) where: Base-Base interactions energy: -360.563 where: short stacking energy: -129.654 Base-Backbone interact. energy: 0.288 local terms energy: -130.690532 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -494.087924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.087924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.146539 (E_RNA) where: Base-Base interactions energy: -374.809 where: short stacking energy: -137.748 Base-Backbone interact. energy: 0.817 local terms energy: -124.154157 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -414.695833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.695833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.057453 (E_RNA) where: Base-Base interactions energy: -306.903 where: short stacking energy: -106.372 Base-Backbone interact. energy: 0.005 local terms energy: -113.159836 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -27.561 Dist. restrs. and SS energy: 5.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -422.903364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.903364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.699185 (E_RNA) where: Base-Base interactions energy: -308.669 where: short stacking energy: -107.297 Base-Backbone interact. energy: 0.738 local terms energy: -121.768152 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -28.103 Dist. restrs. and SS energy: 6.796 (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: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -595.735235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.735235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.795847 (E_RNA) where: Base-Base interactions energy: -427.527 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.015 local terms energy: -168.616862 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -583.709551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.709551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.842092 (E_RNA) where: Base-Base interactions energy: -428.537 where: short stacking energy: -167.440 Base-Backbone interact. energy: -0.002 local terms energy: -155.815820 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -560.772423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.772423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.071040 (E_RNA) where: Base-Base interactions energy: -414.191 where: short stacking energy: -152.736 Base-Backbone interact. energy: -0.926 local terms energy: -145.953261 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -542.144904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.144904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.154913 (E_RNA) where: Base-Base interactions energy: -402.082 where: short stacking energy: -152.784 Base-Backbone interact. energy: 0.519 local terms energy: -141.592884 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -522.399406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.399406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.523718 (E_RNA) where: Base-Base interactions energy: -384.250 where: short stacking energy: -145.010 Base-Backbone interact. energy: 2.043 local terms energy: -141.316926 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -509.304764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.304764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.615378 (E_RNA) where: Base-Base interactions energy: -372.406 where: short stacking energy: -138.915 Base-Backbone interact. energy: -0.028 local terms energy: -138.181869 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -36.598 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: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -504.017704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.017704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.044561 (E_RNA) where: Base-Base interactions energy: -379.407 where: short stacking energy: -140.923 Base-Backbone interact. energy: -0.052 local terms energy: -129.586076 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -503.490381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.490381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.542327 (E_RNA) where: Base-Base interactions energy: -388.468 where: short stacking energy: -144.987 Base-Backbone interact. energy: -0.178 local terms energy: -116.935904 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -406.869399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.869399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.547219 (E_RNA) where: Base-Base interactions energy: -301.095 where: short stacking energy: -109.481 Base-Backbone interact. energy: 1.996 local terms energy: -112.448729 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -390.470254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.470254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.506467 (E_RNA) where: Base-Base interactions energy: -298.147 where: short stacking energy: -103.442 Base-Backbone interact. energy: -0.259 local terms energy: -97.100636 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -27.270 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: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -585.331212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.331212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.441544 (E_RNA) where: Base-Base interactions energy: -428.007 where: short stacking energy: -165.180 Base-Backbone interact. energy: -0.002 local terms energy: -158.146805 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -584.821735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.821735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.212128 (E_RNA) where: Base-Base interactions energy: -430.908 where: short stacking energy: -165.735 Base-Backbone interact. energy: -0.163 local terms energy: -154.141663 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -49.070 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: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -562.400784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.400784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.951438 (E_RNA) where: Base-Base interactions energy: -410.150 where: short stacking energy: -153.259 Base-Backbone interact. energy: -0.930 local terms energy: -151.871810 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -42.188 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: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -545.367622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.367622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.827585 (E_RNA) where: Base-Base interactions energy: -403.776 where: short stacking energy: -153.552 Base-Backbone interact. energy: 0.070 local terms energy: -142.122349 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -41.903 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: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -545.002165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.002165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.984064 (E_RNA) where: Base-Base interactions energy: -402.280 where: short stacking energy: -150.463 Base-Backbone interact. energy: -0.506 local terms energy: -143.197739 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -38.079 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: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -515.106959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.106959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.248255 (E_RNA) where: Base-Base interactions energy: -390.855 where: short stacking energy: -143.752 Base-Backbone interact. energy: 1.005 local terms energy: -127.398132 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -496.621067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.621067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.101958 (E_RNA) where: Base-Base interactions energy: -373.781 where: short stacking energy: -139.021 Base-Backbone interact. energy: -0.018 local terms energy: -125.302131 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -34.010 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -508.699049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.699049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.682218 (E_RNA) where: Base-Base interactions energy: -382.856 where: short stacking energy: -141.418 Base-Backbone interact. energy: 1.443 local terms energy: -128.382967 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -389.514124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.514124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.822829 (E_RNA) where: Base-Base interactions energy: -291.913 where: short stacking energy: -99.004 Base-Backbone interact. energy: 2.131 local terms energy: -103.040635 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -23.885 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: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -405.457694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.457694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.907576 (E_RNA) where: Base-Base interactions energy: -305.943 where: short stacking energy: -101.680 Base-Backbone interact. energy: 2.222 local terms energy: -108.186514 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -21.789 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: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -585.343606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.343606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.701889 (E_RNA) where: Base-Base interactions energy: -426.770 where: short stacking energy: -163.433 Base-Backbone interact. energy: -0.002 local terms energy: -158.930493 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -585.323546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.323546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.715914 (E_RNA) where: Base-Base interactions energy: -422.258 where: short stacking energy: -160.303 Base-Backbone interact. energy: -0.006 local terms energy: -163.451569 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -539.151561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.151561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.770258 (E_RNA) where: Base-Base interactions energy: -406.523 where: short stacking energy: -152.957 Base-Backbone interact. energy: 4.176 local terms energy: -137.423092 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -39.772 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: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -537.778706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.778706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.647581 (E_RNA) where: Base-Base interactions energy: -400.907 where: short stacking energy: -152.148 Base-Backbone interact. energy: -0.107 local terms energy: -137.633597 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -519.050489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.050489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.943078 (E_RNA) where: Base-Base interactions energy: -385.552 where: short stacking energy: -141.124 Base-Backbone interact. energy: -1.388 local terms energy: -135.003363 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -39.523 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: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -511.185022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.185022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.492990 (E_RNA) where: Base-Base interactions energy: -372.214 where: short stacking energy: -135.089 Base-Backbone interact. energy: -0.270 local terms energy: -140.008746 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -497.258686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.258686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.159031 (E_RNA) where: Base-Base interactions energy: -365.786 where: short stacking energy: -135.089 Base-Backbone interact. energy: -0.669 local terms energy: -133.703585 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -493.144577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.144577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.455654 (E_RNA) where: Base-Base interactions energy: -381.447 where: short stacking energy: -136.727 Base-Backbone interact. energy: 1.521 local terms energy: -115.530497 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -432.179113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.179113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.807679 (E_RNA) where: Base-Base interactions energy: -316.396 where: short stacking energy: -108.148 Base-Backbone interact. energy: 1.323 local terms energy: -118.734599 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -27.632 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: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -398.565359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.565359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.567340 (E_RNA) where: Base-Base interactions energy: -296.870 where: short stacking energy: -100.976 Base-Backbone interact. energy: -0.811 local terms energy: -105.886294 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -19.233 Dist. restrs. and SS energy: 5.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -591.764872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.764872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.814733 (E_RNA) where: Base-Base interactions energy: -431.213 where: short stacking energy: -162.649 Base-Backbone interact. energy: -0.158 local terms energy: -160.443058 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -587.563517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.563517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.748263 (E_RNA) where: Base-Base interactions energy: -422.936 where: short stacking energy: -162.791 Base-Backbone interact. energy: -0.005 local terms energy: -164.808002 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -48.415 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: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -544.618825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.618825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.486357 (E_RNA) where: Base-Base interactions energy: -399.184 where: short stacking energy: -145.915 Base-Backbone interact. energy: 1.282 local terms energy: -147.585116 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -530.317986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.317986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.472878 (E_RNA) where: Base-Base interactions energy: -379.132 where: short stacking energy: -136.486 Base-Backbone interact. energy: -0.166 local terms energy: -152.174751 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -527.635931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.635931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.557181 (E_RNA) where: Base-Base interactions energy: -385.890 where: short stacking energy: -138.632 Base-Backbone interact. energy: -0.430 local terms energy: -142.237006 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -39.542 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: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -508.394537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.394537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.838432 (E_RNA) where: Base-Base interactions energy: -375.187 where: short stacking energy: -134.083 Base-Backbone interact. energy: 4.124 local terms energy: -137.775146 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -509.448594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.448594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.674777 (E_RNA) where: Base-Base interactions energy: -368.224 where: short stacking energy: -130.786 Base-Backbone interact. energy: -0.182 local terms energy: -148.236914 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -477.630959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.630959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.191868 (E_RNA) where: Base-Base interactions energy: -359.501 where: short stacking energy: -130.042 Base-Backbone interact. energy: -0.081 local terms energy: -120.609426 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -445.648579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.648579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.589306 (E_RNA) where: Base-Base interactions energy: -326.526 where: short stacking energy: -112.426 Base-Backbone interact. energy: 0.938 local terms energy: -122.002047 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -27.965 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: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -375.636319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.636319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.735607 (E_RNA) where: Base-Base interactions energy: -264.732 where: short stacking energy: -90.270 Base-Backbone interact. energy: 3.837 local terms energy: -117.840908 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -27.547 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: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -600.448233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.448233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.872991 (E_RNA) where: Base-Base interactions energy: -433.629 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.166 local terms energy: -167.077413 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -50.072 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: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -595.708448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.708448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.125751 (E_RNA) where: Base-Base interactions energy: -428.085 where: short stacking energy: -163.468 Base-Backbone interact. energy: -0.001 local terms energy: -168.039652 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -50.692 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: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -538.317794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.317794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.990130 (E_RNA) where: Base-Base interactions energy: -389.452 where: short stacking energy: -138.467 Base-Backbone interact. energy: 0.865 local terms energy: -150.402837 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -39.929 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: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -532.453754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.453754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.568247 (E_RNA) where: Base-Base interactions energy: -394.229 where: short stacking energy: -146.557 Base-Backbone interact. energy: -1.082 local terms energy: -139.258005 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -39.100 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: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -526.151293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.151293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.868272 (E_RNA) where: Base-Base interactions energy: -388.393 where: short stacking energy: -143.708 Base-Backbone interact. energy: -0.350 local terms energy: -140.125846 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -537.676423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.676423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.049742 (E_RNA) where: Base-Base interactions energy: -395.352 where: short stacking energy: -140.860 Base-Backbone interact. energy: -1.233 local terms energy: -141.464677 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -38.689 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: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -513.776326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.776326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.938350 (E_RNA) where: Base-Base interactions energy: -374.158 where: short stacking energy: -134.521 Base-Backbone interact. energy: 2.085 local terms energy: -144.865359 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -501.762101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.762101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.369265 (E_RNA) where: Base-Base interactions energy: -375.648 where: short stacking energy: -139.672 Base-Backbone interact. energy: 0.765 local terms energy: -127.486129 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -32.945 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: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -425.584730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.584730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.305366 (E_RNA) where: Base-Base interactions energy: -308.848 where: short stacking energy: -106.417 Base-Backbone interact. energy: 0.427 local terms energy: -122.884339 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -32.760 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -378.984581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.984581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.679165 (E_RNA) where: Base-Base interactions energy: -275.880 where: short stacking energy: -100.856 Base-Backbone interact. energy: -0.164 local terms energy: -111.635252 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -29.310 Dist. restrs. and SS energy: 8.695 (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: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -594.976857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.976857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.222977 (E_RNA) where: Base-Base interactions energy: -432.984 where: short stacking energy: -170.369 Base-Backbone interact. energy: -0.001 local terms energy: -162.237409 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -49.661 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: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -590.342329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.342329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.630012 (E_RNA) where: Base-Base interactions energy: -429.243 where: short stacking energy: -165.106 Base-Backbone interact. energy: -0.004 local terms energy: -161.383491 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -545.082125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.082125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.510514 (E_RNA) where: Base-Base interactions energy: -403.734 where: short stacking energy: -151.436 Base-Backbone interact. energy: 1.783 local terms energy: -143.559766 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -42.964 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: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -547.450186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.450186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.691338 (E_RNA) where: Base-Base interactions energy: -397.088 where: short stacking energy: -146.093 Base-Backbone interact. energy: -0.409 local terms energy: -150.193790 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -41.592 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: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -529.452382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.452382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.470210 (E_RNA) where: Base-Base interactions energy: -388.363 where: short stacking energy: -145.084 Base-Backbone interact. energy: 0.039 local terms energy: -143.146389 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -527.668930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.668930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.713371 (E_RNA) where: Base-Base interactions energy: -388.848 where: short stacking energy: -139.121 Base-Backbone interact. energy: -0.832 local terms energy: -140.033627 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -525.256931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.256931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.995522 (E_RNA) where: Base-Base interactions energy: -386.730 where: short stacking energy: -141.572 Base-Backbone interact. energy: -0.621 local terms energy: -138.644625 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -37.613 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: 231 Temperature: 1.250000 Total energy: -455.698436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.698436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.482107 (E_RNA) where: Base-Base interactions energy: -332.856 where: short stacking energy: -111.137 Base-Backbone interact. energy: -0.217 local terms energy: -126.408942 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -29.090 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: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -488.229211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.229211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.827733 (E_RNA) where: Base-Base interactions energy: -369.617 where: short stacking energy: -139.683 Base-Backbone interact. energy: -0.763 local terms energy: -119.447911 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -37.800 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: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -394.258565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.258565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.362251 (E_RNA) where: Base-Base interactions energy: -292.112 where: short stacking energy: -93.927 Base-Backbone interact. energy: -0.537 local terms energy: -111.712761 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -25.089 Dist. restrs. and SS energy: 10.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -600.150248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.150248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.278091 (E_RNA) where: Base-Base interactions energy: -436.590 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.042 local terms energy: -163.646338 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -585.935607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.935607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.193739 (E_RNA) where: Base-Base interactions energy: -424.329 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.005 local terms energy: -161.860645 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -539.483513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.483513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.740053 (E_RNA) where: Base-Base interactions energy: -399.194 where: short stacking energy: -146.376 Base-Backbone interact. energy: 0.863 local terms energy: -141.409457 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -41.274 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: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -530.752364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.752364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.809271 (E_RNA) where: Base-Base interactions energy: -378.471 where: short stacking energy: -135.764 Base-Backbone interact. energy: 1.368 local terms energy: -155.705712 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -40.235 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: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -531.620214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.620214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.389065 (E_RNA) where: Base-Base interactions energy: -391.224 where: short stacking energy: -142.731 Base-Backbone interact. energy: 0.466 local terms energy: -141.631097 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -38.620 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: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -520.323983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.323983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.616087 (E_RNA) where: Base-Base interactions energy: -378.104 where: short stacking energy: -142.129 Base-Backbone interact. energy: 0.934 local terms energy: -144.446048 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -507.086632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.086632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.845678 (E_RNA) where: Base-Base interactions energy: -371.926 where: short stacking energy: -136.049 Base-Backbone interact. energy: -0.495 local terms energy: -136.424799 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -438.101712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.101712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.370448 (E_RNA) where: Base-Base interactions energy: -325.398 where: short stacking energy: -113.421 Base-Backbone interact. energy: -1.008 local terms energy: -115.964247 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -27.484 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -483.636047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.636047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.784979 (E_RNA) where: Base-Base interactions energy: -361.938 where: short stacking energy: -130.442 Base-Backbone interact. energy: 3.289 local terms energy: -129.136157 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -383.340364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.340364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.819262 (E_RNA) where: Base-Base interactions energy: -266.661 where: short stacking energy: -102.376 Base-Backbone interact. energy: 2.851 local terms energy: -129.009486 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -29.298 Dist. restrs. and SS energy: 9.479 (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: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -598.455368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.455368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.653888 (E_RNA) where: Base-Base interactions energy: -442.900 where: short stacking energy: -170.134 Base-Backbone interact. energy: -0.000 local terms energy: -155.753346 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -49.447 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: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -588.891244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.891244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.250245 (E_RNA) where: Base-Base interactions energy: -421.171 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.028 local terms energy: -168.051375 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -539.623583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.623583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.721533 (E_RNA) where: Base-Base interactions energy: -396.743 where: short stacking energy: -150.023 Base-Backbone interact. energy: -0.026 local terms energy: -143.952892 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -534.685866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.685866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.716433 (E_RNA) where: Base-Base interactions energy: -392.969 where: short stacking energy: -148.563 Base-Backbone interact. energy: -0.620 local terms energy: -143.127558 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -530.851147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.851147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.594813 (E_RNA) where: Base-Base interactions energy: -388.764 where: short stacking energy: -150.048 Base-Backbone interact. energy: 0.029 local terms energy: -142.859559 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -514.212135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.212135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.347043 (E_RNA) where: Base-Base interactions energy: -383.945 where: short stacking energy: -143.451 Base-Backbone interact. energy: 3.429 local terms energy: -135.831676 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -38.974 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: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -504.102442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.102442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.095787 (E_RNA) where: Base-Base interactions energy: -366.343 where: short stacking energy: -129.977 Base-Backbone interact. energy: -0.862 local terms energy: -137.890511 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -508.650320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.650320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.492404 (E_RNA) where: Base-Base interactions energy: -384.670 where: short stacking energy: -140.435 Base-Backbone interact. energy: -0.016 local terms energy: -124.806564 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -404.667198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.667198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.205921 (E_RNA) where: Base-Base interactions energy: -320.472 where: short stacking energy: -100.517 Base-Backbone interact. energy: 1.968 local terms energy: -92.702039 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -20.932 Dist. restrs. and SS energy: 6.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -371.510322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.510322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.311460 (E_RNA) where: Base-Base interactions energy: -282.058 where: short stacking energy: -99.077 Base-Backbone interact. energy: -0.442 local terms energy: -102.810804 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -23.729 Dist. restrs. and SS energy: 13.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -599.318329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.318329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.447541 (E_RNA) where: Base-Base interactions energy: -433.296 where: short stacking energy: -169.989 Base-Backbone interact. energy: -0.123 local terms energy: -166.028889 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -50.695 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: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -592.104504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.104504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.316305 (E_RNA) where: Base-Base interactions energy: -432.230 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.000 local terms energy: -160.085531 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -537.845790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.845790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.904233 (E_RNA) where: Base-Base interactions energy: -385.314 where: short stacking energy: -144.330 Base-Backbone interact. energy: -0.060 local terms energy: -154.449431 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -529.692819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.692819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.956703 (E_RNA) where: Base-Base interactions energy: -391.799 where: short stacking energy: -140.993 Base-Backbone interact. energy: -0.217 local terms energy: -139.940755 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -527.114135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.114135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.382459 (E_RNA) where: Base-Base interactions energy: -395.839 where: short stacking energy: -143.197 Base-Backbone interact. energy: -0.584 local terms energy: -130.959210 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -536.187684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.187684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.926315 (E_RNA) where: Base-Base interactions energy: -397.502 where: short stacking energy: -151.108 Base-Backbone interact. energy: 2.049 local terms energy: -141.473309 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -38.913 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: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -506.588950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.588950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.603774 (E_RNA) where: Base-Base interactions energy: -378.374 where: short stacking energy: -135.096 Base-Backbone interact. energy: 0.183 local terms energy: -131.412949 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -489.689478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.689478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.445484 (E_RNA) where: Base-Base interactions energy: -364.354 where: short stacking energy: -130.430 Base-Backbone interact. energy: 2.538 local terms energy: -128.630197 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -37.156 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: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -421.219065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.219065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.407676 (E_RNA) where: Base-Base interactions energy: -315.986 where: short stacking energy: -109.365 Base-Backbone interact. energy: 0.297 local terms energy: -112.718911 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -27.627 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -362.103869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.103869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.455395 (E_RNA) where: Base-Base interactions energy: -272.277 where: short stacking energy: -106.643 Base-Backbone interact. energy: 1.528 local terms energy: -100.706337 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -25.128 Dist. restrs. and SS energy: 9.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -595.317110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.317110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.648243 (E_RNA) where: Base-Base interactions energy: -429.241 where: short stacking energy: -170.041 Base-Backbone interact. energy: -0.001 local terms energy: -166.406278 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -53.041 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: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -590.488129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.488129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.903535 (E_RNA) where: Base-Base interactions energy: -428.209 where: short stacking energy: -167.631 Base-Backbone interact. energy: -0.172 local terms energy: -162.522014 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -50.510 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: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -541.659978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.659978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.186981 (E_RNA) where: Base-Base interactions energy: -405.096 where: short stacking energy: -151.242 Base-Backbone interact. energy: 0.652 local terms energy: -137.877691 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -538.259105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.259105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.847992 (E_RNA) where: Base-Base interactions energy: -395.021 where: short stacking energy: -141.294 Base-Backbone interact. energy: -1.718 local terms energy: -143.109470 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -38.335 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: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -514.188407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.188407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.962378 (E_RNA) where: Base-Base interactions energy: -372.369 where: short stacking energy: -130.113 Base-Backbone interact. energy: -0.505 local terms energy: -142.087936 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -37.923 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: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -522.656545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.656545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.052605 (E_RNA) where: Base-Base interactions energy: -385.982 where: short stacking energy: -139.006 Base-Backbone interact. energy: 1.894 local terms energy: -139.964706 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -511.291107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.291107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.833848 (E_RNA) where: Base-Base interactions energy: -380.327 where: short stacking energy: -138.964 Base-Backbone interact. energy: -0.367 local terms energy: -131.139064 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -37.610 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: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -496.165812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.165812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.971725 (E_RNA) where: Base-Base interactions energy: -358.464 where: short stacking energy: -129.621 Base-Backbone interact. energy: -0.403 local terms energy: -140.104150 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -439.350672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.350672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.801609 (E_RNA) where: Base-Base interactions energy: -312.489 where: short stacking energy: -109.186 Base-Backbone interact. energy: 1.180 local terms energy: -129.491849 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -28.801 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: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -379.524339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.524339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.854734 (E_RNA) where: Base-Base interactions energy: -284.605 where: short stacking energy: -95.657 Base-Backbone interact. energy: 1.637 local terms energy: -102.887071 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -22.712 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -598.931623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.931623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.100037 (E_RNA) where: Base-Base interactions energy: -433.185 where: short stacking energy: -164.460 Base-Backbone interact. energy: -0.217 local terms energy: -165.697898 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -588.951930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.951930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.232619 (E_RNA) where: Base-Base interactions energy: -431.847 where: short stacking energy: -167.346 Base-Backbone interact. energy: -0.001 local terms energy: -157.384076 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -50.007 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: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -544.443664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.443664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.069823 (E_RNA) where: Base-Base interactions energy: -399.487 where: short stacking energy: -148.959 Base-Backbone interact. energy: 1.541 local terms energy: -147.522140 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -545.177383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.177383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.068423 (E_RNA) where: Base-Base interactions energy: -400.931 where: short stacking energy: -151.482 Base-Backbone interact. energy: 2.002 local terms energy: -147.139526 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -37.439 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: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -517.096782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.096782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.112595 (E_RNA) where: Base-Base interactions energy: -377.491 where: short stacking energy: -137.539 Base-Backbone interact. energy: -0.490 local terms energy: -142.131284 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -511.826193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.826193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.896500 (E_RNA) where: Base-Base interactions energy: -386.913 where: short stacking energy: -146.497 Base-Backbone interact. energy: 4.028 local terms energy: -130.012182 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -496.722690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.722690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.759927 (E_RNA) where: Base-Base interactions energy: -366.892 where: short stacking energy: -139.959 Base-Backbone interact. energy: -0.299 local terms energy: -132.569116 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -492.002240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.002240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.351904 (E_RNA) where: Base-Base interactions energy: -372.526 where: short stacking energy: -133.012 Base-Backbone interact. energy: -0.433 local terms energy: -122.393057 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -436.671935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.671935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.507117 (E_RNA) where: Base-Base interactions energy: -318.816 where: short stacking energy: -111.013 Base-Backbone interact. energy: 0.647 local terms energy: -121.337781 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -30.988 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -337.235237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.235237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.187976 (E_RNA) where: Base-Base interactions energy: -249.206 where: short stacking energy: -83.549 Base-Backbone interact. energy: 0.830 local terms energy: -100.811125 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -26.563 Dist. restrs. and SS energy: 11.953 (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: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -600.353782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.353782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.640564 (E_RNA) where: Base-Base interactions energy: -434.748 where: short stacking energy: -167.471 Base-Backbone interact. energy: -0.239 local terms energy: -165.653464 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -593.042462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.042462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.725499 (E_RNA) where: Base-Base interactions energy: -433.490 where: short stacking energy: -169.639 Base-Backbone interact. energy: -0.000 local terms energy: -160.235501 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -49.684 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: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -552.832945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.832945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.559644 (E_RNA) where: Base-Base interactions energy: -399.595 where: short stacking energy: -151.411 Base-Backbone interact. energy: 0.056 local terms energy: -154.020346 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -44.905 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: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -523.832404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.832404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.838447 (E_RNA) where: Base-Base interactions energy: -381.743 where: short stacking energy: -141.713 Base-Backbone interact. energy: 1.302 local terms energy: -144.397355 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -42.408 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: 237 Temperature: 1.100000 Total energy: -525.390606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.390606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.908293 (E_RNA) where: Base-Base interactions energy: -384.646 where: short stacking energy: -140.417 Base-Backbone interact. energy: -0.067 local terms energy: -142.195201 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -505.263637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.263637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.278891 (E_RNA) where: Base-Base interactions energy: -367.956 where: short stacking energy: -134.573 Base-Backbone interact. energy: -0.867 local terms energy: -137.455981 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -496.017838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.017838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.380893 (E_RNA) where: Base-Base interactions energy: -364.036 where: short stacking energy: -136.400 Base-Backbone interact. energy: -0.155 local terms energy: -136.189711 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -482.608719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.608719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.936677 (E_RNA) where: Base-Base interactions energy: -349.300 where: short stacking energy: -132.883 Base-Backbone interact. energy: -0.742 local terms energy: -137.895371 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -43.285 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -434.494430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.494430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.664705 (E_RNA) where: Base-Base interactions energy: -315.898 where: short stacking energy: -113.288 Base-Backbone interact. energy: -0.904 local terms energy: -121.862570 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -30.273 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -361.543040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.543040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.522068 (E_RNA) where: Base-Base interactions energy: -267.926 where: short stacking energy: -94.715 Base-Backbone interact. energy: 0.865 local terms energy: -101.461096 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -20.147 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: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -588.665917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.665917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.539095 (E_RNA) where: Base-Base interactions energy: -428.731 where: short stacking energy: -167.766 Base-Backbone interact. energy: -0.212 local terms energy: -160.596097 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -596.160234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.160234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.625723 (E_RNA) where: Base-Base interactions energy: -427.416 where: short stacking energy: -160.610 Base-Backbone interact. energy: -0.001 local terms energy: -169.209124 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -50.664 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: 238 Temperature: 1.000000 Total energy: -537.535708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.535708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.383918 (E_RNA) where: Base-Base interactions energy: -390.934 where: short stacking energy: -150.729 Base-Backbone interact. energy: -0.147 local terms energy: -147.983539 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -531.787271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.787271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.854709 (E_RNA) where: Base-Base interactions energy: -381.511 where: short stacking energy: -142.348 Base-Backbone interact. energy: -1.752 local terms energy: -152.592138 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -532.912685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.912685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.029858 (E_RNA) where: Base-Base interactions energy: -388.663 where: short stacking energy: -142.645 Base-Backbone interact. energy: -0.676 local terms energy: -144.691108 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -508.670830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.670830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.523534 (E_RNA) where: Base-Base interactions energy: -374.608 where: short stacking energy: -140.154 Base-Backbone interact. energy: 1.229 local terms energy: -139.144179 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 3.853 (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: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -499.971547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.971547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.451784 (E_RNA) where: Base-Base interactions energy: -372.646 where: short stacking energy: -134.057 Base-Backbone interact. energy: 4.751 local terms energy: -133.557204 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -490.681719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.681719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.231478 (E_RNA) where: Base-Base interactions energy: -357.598 where: short stacking energy: -136.596 Base-Backbone interact. energy: -1.184 local terms energy: -136.449605 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -427.830807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.830807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.694432 (E_RNA) where: Base-Base interactions energy: -322.797 where: short stacking energy: -104.414 Base-Backbone interact. energy: 2.150 local terms energy: -111.048108 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -29.345 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -360.014684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.014684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.173985 (E_RNA) where: Base-Base interactions energy: -273.846 where: short stacking energy: -96.660 Base-Backbone interact. energy: 2.290 local terms energy: -96.617854 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -23.853 Dist. restrs. and SS energy: 8.159 (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: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -602.331103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.331103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.069279 (E_RNA) where: Base-Base interactions energy: -435.082 where: short stacking energy: -173.887 Base-Backbone interact. energy: -0.240 local terms energy: -167.746718 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -53.052 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -546.110052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.110052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.806209 (E_RNA) where: Base-Base interactions energy: -395.266 where: short stacking energy: -146.792 Base-Backbone interact. energy: 0.182 local terms energy: -152.896755 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -585.525938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.525938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.493785 (E_RNA) where: Base-Base interactions energy: -422.957 where: short stacking energy: -170.392 Base-Backbone interact. energy: -0.000 local terms energy: -163.536718 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -49.925 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: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -538.205019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.205019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.853866 (E_RNA) where: Base-Base interactions energy: -391.822 where: short stacking energy: -141.820 Base-Backbone interact. energy: -0.092 local terms energy: -146.940126 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -41.066 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: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -534.865300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.865300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.671023 (E_RNA) where: Base-Base interactions energy: -396.066 where: short stacking energy: -146.116 Base-Backbone interact. energy: -0.389 local terms energy: -139.216522 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -527.608527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.608527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.821422 (E_RNA) where: Base-Base interactions energy: -381.186 where: short stacking energy: -143.398 Base-Backbone interact. energy: -1.238 local terms energy: -146.397234 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -39.610 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: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -484.873105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.873105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.272353 (E_RNA) where: Base-Base interactions energy: -362.467 where: short stacking energy: -138.215 Base-Backbone interact. energy: -0.289 local terms energy: -123.516432 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -493.191835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.191835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.185134 (E_RNA) where: Base-Base interactions energy: -364.278 where: short stacking energy: -129.603 Base-Backbone interact. energy: -0.147 local terms energy: -130.760688 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -430.146945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.146945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.535686 (E_RNA) where: Base-Base interactions energy: -324.882 where: short stacking energy: -111.253 Base-Backbone interact. energy: 0.161 local terms energy: -107.814812 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 2.389 (S_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: 239 Temperature: 1.350000 Total energy: -340.494861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.494861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.862352 (E_RNA) where: Base-Base interactions energy: -260.537 where: short stacking energy: -91.695 Base-Backbone interact. energy: 0.881 local terms energy: -98.205707 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 17.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -595.942345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.942345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.277630 (E_RNA) where: Base-Base interactions energy: -435.984 where: short stacking energy: -168.388 Base-Backbone interact. energy: -0.125 local terms energy: -160.168380 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -549.284136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.284136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.714364 (E_RNA) where: Base-Base interactions energy: -403.398 where: short stacking energy: -149.203 Base-Backbone interact. energy: 0.055 local terms energy: -146.985987 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -41.500 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -587.463517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.463517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.760302 (E_RNA) where: Base-Base interactions energy: -425.902 where: short stacking energy: -161.087 Base-Backbone interact. energy: -0.122 local terms energy: -161.736714 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -48.216 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: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -536.418324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.418324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.052462 (E_RNA) where: Base-Base interactions energy: -391.249 where: short stacking energy: -146.989 Base-Backbone interact. energy: -1.453 local terms energy: -147.350024 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -40.427 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: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -528.924227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.924227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.300668 (E_RNA) where: Base-Base interactions energy: -393.142 where: short stacking energy: -142.238 Base-Backbone interact. energy: -0.321 local terms energy: -139.837939 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -518.230474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.230474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.105274 (E_RNA) where: Base-Base interactions energy: -390.333 where: short stacking energy: -150.822 Base-Backbone interact. energy: 0.475 local terms energy: -134.247046 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 5.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -491.689138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.689138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.578482 (E_RNA) where: Base-Base interactions energy: -362.214 where: short stacking energy: -131.612 Base-Backbone interact. energy: -0.479 local terms energy: -132.885451 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -489.636714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.636714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.652321 (E_RNA) where: Base-Base interactions energy: -355.600 where: short stacking energy: -131.421 Base-Backbone interact. energy: -0.006 local terms energy: -139.046271 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -374.202784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.202784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.266683 (E_RNA) where: Base-Base interactions energy: -280.153 where: short stacking energy: -90.593 Base-Backbone interact. energy: -1.203 local terms energy: -99.910404 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -20.324 Dist. restrs. and SS energy: 7.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -441.425723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.425723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.179847 (E_RNA) where: Base-Base interactions energy: -320.025 where: short stacking energy: -112.813 Base-Backbone interact. energy: -0.146 local terms energy: -127.009250 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -25.470 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -597.336552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.336552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.467247 (E_RNA) where: Base-Base interactions energy: -430.014 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.001 local terms energy: -167.452807 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -51.863 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: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -592.018569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.018569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.469237 (E_RNA) where: Base-Base interactions energy: -428.211 where: short stacking energy: -166.764 Base-Backbone interact. energy: -0.001 local terms energy: -164.257154 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -49.530 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: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -534.823764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.823764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.125391 (E_RNA) where: Base-Base interactions energy: -400.086 where: short stacking energy: -148.330 Base-Backbone interact. energy: -0.162 local terms energy: -134.878287 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -542.974688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.974688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.032041 (E_RNA) where: Base-Base interactions energy: -402.061 where: short stacking energy: -150.589 Base-Backbone interact. energy: -0.699 local terms energy: -142.271549 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -38.768 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: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -524.326827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.326827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.096787 (E_RNA) where: Base-Base interactions energy: -399.446 where: short stacking energy: -143.173 Base-Backbone interact. energy: -0.994 local terms energy: -128.656826 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -40.962 Dist. restrs. and SS energy: 4.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -512.427898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.427898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.391710 (E_RNA) where: Base-Base interactions energy: -384.809 where: short stacking energy: -141.539 Base-Backbone interact. energy: -0.191 local terms energy: -133.391247 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -511.482429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.482429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.896434 (E_RNA) where: Base-Base interactions energy: -399.341 where: short stacking energy: -142.979 Base-Backbone interact. energy: 0.686 local terms energy: -113.241335 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -12.389 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -38.285 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: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -494.870061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.870061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.580156 (E_RNA) where: Base-Base interactions energy: -366.786 where: short stacking energy: -139.402 Base-Backbone interact. energy: -0.502 local terms energy: -129.292843 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -386.229944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.229944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.367219 (E_RNA) where: Base-Base interactions energy: -296.754 where: short stacking energy: -107.325 Base-Backbone interact. energy: 1.103 local terms energy: -96.715551 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -22.028 Dist. restrs. and SS energy: 6.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -433.198853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.198853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.874111 (E_RNA) where: Base-Base interactions energy: -329.869 where: short stacking energy: -115.303 Base-Backbone interact. energy: -0.234 local terms energy: -106.771727 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -30.972 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -598.656940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.656940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.510587 (E_RNA) where: Base-Base interactions energy: -434.848 where: short stacking energy: -168.292 Base-Backbone interact. energy: -0.009 local terms energy: -164.653167 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -591.464133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.464133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.061446 (E_RNA) where: Base-Base interactions energy: -424.757 where: short stacking energy: -165.024 Base-Backbone interact. energy: -0.003 local terms energy: -167.301709 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -535.748023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.748023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.645373 (E_RNA) where: Base-Base interactions energy: -391.532 where: short stacking energy: -142.907 Base-Backbone interact. energy: 1.013 local terms energy: -146.126248 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -531.526593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.526593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.885956 (E_RNA) where: Base-Base interactions energy: -388.593 where: short stacking energy: -146.467 Base-Backbone interact. energy: 3.335 local terms energy: -148.812363 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.185 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -519.151645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.151645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.194928 (E_RNA) where: Base-Base interactions energy: -383.006 where: short stacking energy: -141.251 Base-Backbone interact. energy: 1.915 local terms energy: -139.103835 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -524.344771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.344771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.281874 (E_RNA) where: Base-Base interactions energy: -382.475 where: short stacking energy: -134.189 Base-Backbone interact. energy: 1.005 local terms energy: -143.811813 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -498.343729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.343729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.020503 (E_RNA) where: Base-Base interactions energy: -368.118 where: short stacking energy: -132.077 Base-Backbone interact. energy: 2.612 local terms energy: -134.514262 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -38.309 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: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -505.356078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.356078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.199780 (E_RNA) where: Base-Base interactions energy: -371.409 where: short stacking energy: -141.944 Base-Backbone interact. energy: -2.036 local terms energy: -135.755100 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -462.358768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.358768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.884552 (E_RNA) where: Base-Base interactions energy: -352.139 where: short stacking energy: -120.612 Base-Backbone interact. energy: 0.329 local terms energy: -111.074681 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -27.922 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: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -378.515610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.515610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.066862 (E_RNA) where: Base-Base interactions energy: -284.170 where: short stacking energy: -99.726 Base-Backbone interact. energy: -0.416 local terms energy: -99.480723 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -24.507 Dist. restrs. and SS energy: 5.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -597.689109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.689109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.771621 (E_RNA) where: Base-Base interactions energy: -437.710 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.042 local terms energy: -160.020047 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -49.686 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: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -594.161911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.161911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.291197 (E_RNA) where: Base-Base interactions energy: -432.737 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.394 local terms energy: -161.160016 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -555.812188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.812188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.500323 (E_RNA) where: Base-Base interactions energy: -407.109 where: short stacking energy: -151.805 Base-Backbone interact. energy: -0.357 local terms energy: -149.034285 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -525.481378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.481378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.685351 (E_RNA) where: Base-Base interactions energy: -375.594 where: short stacking energy: -136.126 Base-Backbone interact. energy: -0.183 local terms energy: -151.907612 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -515.854172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.854172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.811142 (E_RNA) where: Base-Base interactions energy: -378.598 where: short stacking energy: -142.942 Base-Backbone interact. energy: 1.721 local terms energy: -140.934716 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -497.845122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.845122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.479386 (E_RNA) where: Base-Base interactions energy: -364.796 where: short stacking energy: -131.308 Base-Backbone interact. energy: 0.669 local terms energy: -134.353122 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -36.714 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: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -509.994985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.994985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.157495 (E_RNA) where: Base-Base interactions energy: -380.776 where: short stacking energy: -137.651 Base-Backbone interact. energy: -0.914 local terms energy: -133.467762 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -500.895709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.895709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.632066 (E_RNA) where: Base-Base interactions energy: -374.554 where: short stacking energy: -133.691 Base-Backbone interact. energy: -0.612 local terms energy: -128.465644 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -437.646152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.646152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.079406 (E_RNA) where: Base-Base interactions energy: -330.278 where: short stacking energy: -114.985 Base-Backbone interact. energy: 0.224 local terms energy: -112.025117 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -31.854 Dist. restrs. and SS energy: 4.433 (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: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -379.838339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.838339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.582833 (E_RNA) where: Base-Base interactions energy: -276.536 where: short stacking energy: -101.687 Base-Backbone interact. energy: -0.614 local terms energy: -108.432649 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -29.274 Dist. restrs. and SS energy: 5.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -594.664032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.664032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.905580 (E_RNA) where: Base-Base interactions energy: -429.181 where: short stacking energy: -167.213 Base-Backbone interact. energy: -0.000 local terms energy: -165.724057 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -50.969 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: 244 Temperature: 0.950000 Total energy: -594.660968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.660968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.819166 (E_RNA) where: Base-Base interactions energy: -434.712 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.239 local terms energy: -159.868879 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -547.265618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.265618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.783591 (E_RNA) where: Base-Base interactions energy: -401.967 where: short stacking energy: -145.968 Base-Backbone interact. energy: -0.464 local terms energy: -145.352667 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -535.767776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.767776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.252259 (E_RNA) where: Base-Base interactions energy: -394.839 where: short stacking energy: -147.118 Base-Backbone interact. energy: -0.217 local terms energy: -141.196296 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -39.986 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: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -516.532193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.532193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.429575 (E_RNA) where: Base-Base interactions energy: -378.615 where: short stacking energy: -134.226 Base-Backbone interact. energy: -0.598 local terms energy: -140.216104 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -509.644179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.644179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.331584 (E_RNA) where: Base-Base interactions energy: -376.742 where: short stacking energy: -138.637 Base-Backbone interact. energy: -0.278 local terms energy: -137.311566 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -517.931668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.931668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.663518 (E_RNA) where: Base-Base interactions energy: -382.534 where: short stacking energy: -139.609 Base-Backbone interact. energy: -1.022 local terms energy: -137.107642 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 2.732 (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: 244 Temperature: 1.250000 Total energy: -494.243384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.243384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.464909 (E_RNA) where: Base-Base interactions energy: -368.757 where: short stacking energy: -135.810 Base-Backbone interact. energy: -2.318 local terms energy: -126.389439 where: bonds (distance) C4'-P energy: -9.592 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -418.724600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.724600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.498675 (E_RNA) where: Base-Base interactions energy: -295.262 where: short stacking energy: -107.045 Base-Backbone interact. energy: 0.826 local terms energy: -130.063069 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -30.371 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -417.965671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.965671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.536335 (E_RNA) where: Base-Base interactions energy: -317.608 where: short stacking energy: -112.619 Base-Backbone interact. energy: -0.724 local terms energy: -102.203566 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -24.198 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -591.546998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.546998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.318102 (E_RNA) where: Base-Base interactions energy: -432.687 where: short stacking energy: -171.186 Base-Backbone interact. energy: -0.280 local terms energy: -159.351699 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -49.032 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: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -584.029044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.029044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.679801 (E_RNA) where: Base-Base interactions energy: -420.141 where: short stacking energy: -160.518 Base-Backbone interact. energy: -0.003 local terms energy: -164.535638 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -51.921 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: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -548.735615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.735615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.421479 (E_RNA) where: Base-Base interactions energy: -409.014 where: short stacking energy: -147.345 Base-Backbone interact. energy: 4.667 local terms energy: -145.075226 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -39.733 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: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -522.505357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.505357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.537661 (E_RNA) where: Base-Base interactions energy: -387.790 where: short stacking energy: -145.660 Base-Backbone interact. energy: 2.245 local terms energy: -137.993115 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -42.998 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: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -521.696720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.696720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.827064 (E_RNA) where: Base-Base interactions energy: -380.544 where: short stacking energy: -141.542 Base-Backbone interact. energy: -0.389 local terms energy: -143.894678 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -522.344693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.344693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.192900 (E_RNA) where: Base-Base interactions energy: -381.452 where: short stacking energy: -139.245 Base-Backbone interact. energy: -1.055 local terms energy: -141.685966 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -488.247604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.247604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.123371 (E_RNA) where: Base-Base interactions energy: -360.860 where: short stacking energy: -136.466 Base-Backbone interact. energy: 2.747 local terms energy: -133.010353 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -498.799104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.799104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.696634 (E_RNA) where: Base-Base interactions energy: -374.924 where: short stacking energy: -141.333 Base-Backbone interact. energy: 0.074 local terms energy: -130.845671 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 6.898 (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: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -414.152005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.152005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.121154 (E_RNA) where: Base-Base interactions energy: -319.851 where: short stacking energy: -114.325 Base-Backbone interact. energy: 2.145 local terms energy: -111.414765 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -29.809 Dist. restrs. and SS energy: 14.969 (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: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -422.404561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.404561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.734784 (E_RNA) where: Base-Base interactions energy: -319.785 where: short stacking energy: -109.359 Base-Backbone interact. energy: -0.912 local terms energy: -106.037981 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -31.470 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: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -598.471197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.471197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.920570 (E_RNA) where: Base-Base interactions energy: -432.511 where: short stacking energy: -170.857 Base-Backbone interact. energy: -0.001 local terms energy: -166.408838 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -52.704 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -582.506720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.506720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.765880 (E_RNA) where: Base-Base interactions energy: -426.928 where: short stacking energy: -163.945 Base-Backbone interact. energy: -0.028 local terms energy: -155.809352 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -542.602022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.602022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.428703 (E_RNA) where: Base-Base interactions energy: -388.288 where: short stacking energy: -147.397 Base-Backbone interact. energy: 0.109 local terms energy: -156.299833 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -532.648631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.648631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.292515 (E_RNA) where: Base-Base interactions energy: -391.560 where: short stacking energy: -144.194 Base-Backbone interact. energy: -1.378 local terms energy: -140.353732 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -39.915 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: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -528.097142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.097142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.459310 (E_RNA) where: Base-Base interactions energy: -392.285 where: short stacking energy: -145.774 Base-Backbone interact. energy: 1.475 local terms energy: -140.649208 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -515.970097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.970097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.564145 (E_RNA) where: Base-Base interactions energy: -382.492 where: short stacking energy: -141.305 Base-Backbone interact. energy: 3.441 local terms energy: -137.512901 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -38.654 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: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -511.533968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.533968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.633330 (E_RNA) where: Base-Base interactions energy: -381.101 where: short stacking energy: -140.661 Base-Backbone interact. energy: 4.523 local terms energy: -136.054814 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -479.841359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.841359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.487052 (E_RNA) where: Base-Base interactions energy: -367.178 where: short stacking energy: -135.050 Base-Backbone interact. energy: -0.471 local terms energy: -114.838687 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -8.503 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -450.522278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.522278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.385984 (E_RNA) where: Base-Base interactions energy: -330.620 where: short stacking energy: -104.149 Base-Backbone interact. energy: 0.147 local terms energy: -120.912620 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -26.284 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: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -428.670218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.670218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.604484 (E_RNA) where: Base-Base interactions energy: -320.207 where: short stacking energy: -111.117 Base-Backbone interact. energy: 7.985 local terms energy: -122.382359 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -33.492 Dist. restrs. and SS energy: 5.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -597.984594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.984594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.347824 (E_RNA) where: Base-Base interactions energy: -434.555 where: short stacking energy: -174.554 Base-Backbone interact. energy: -0.003 local terms energy: -163.789466 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -52.917 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: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -595.154015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.154015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.228656 (E_RNA) where: Base-Base interactions energy: -432.427 where: short stacking energy: -170.725 Base-Backbone interact. energy: -0.001 local terms energy: -162.800664 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -534.672201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.672201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.151521 (E_RNA) where: Base-Base interactions energy: -394.940 where: short stacking energy: -146.425 Base-Backbone interact. energy: -0.159 local terms energy: -140.398544 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -537.668288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.668288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.738412 (E_RNA) where: Base-Base interactions energy: -407.776 where: short stacking energy: -151.656 Base-Backbone interact. energy: -0.667 local terms energy: -133.294767 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -523.240119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.240119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.490339 (E_RNA) where: Base-Base interactions energy: -388.984 where: short stacking energy: -138.958 Base-Backbone interact. energy: 0.747 local terms energy: -138.253561 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -511.227896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.227896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.186179 (E_RNA) where: Base-Base interactions energy: -373.940 where: short stacking energy: -134.506 Base-Backbone interact. energy: -0.673 local terms energy: -138.572839 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -512.634079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.634079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.853892 (E_RNA) where: Base-Base interactions energy: -385.901 where: short stacking energy: -141.613 Base-Backbone interact. energy: 1.726 local terms energy: -129.679120 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -463.099796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.099796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.817025 (E_RNA) where: Base-Base interactions energy: -340.245 where: short stacking energy: -122.852 Base-Backbone interact. energy: -1.069 local terms energy: -123.503586 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -28.716 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -479.127922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.127922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.352754 (E_RNA) where: Base-Base interactions energy: -357.309 where: short stacking energy: -130.378 Base-Backbone interact. energy: -0.818 local terms energy: -123.225674 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -411.903959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.903959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.668937 (E_RNA) where: Base-Base interactions energy: -316.114 where: short stacking energy: -110.858 Base-Backbone interact. energy: -0.507 local terms energy: -104.047663 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -27.594 Dist. restrs. and SS energy: 8.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -596.442215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.442215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.718805 (E_RNA) where: Base-Base interactions energy: -433.616 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.000 local terms energy: -163.102055 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -51.905 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: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -589.207090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.207090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.750798 (E_RNA) where: Base-Base interactions energy: -427.533 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.000 local terms energy: -162.218061 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -548.219520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.219520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.935787 (E_RNA) where: Base-Base interactions energy: -409.629 where: short stacking energy: -148.771 Base-Backbone interact. energy: 0.119 local terms energy: -141.425449 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -529.883780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.883780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.361722 (E_RNA) where: Base-Base interactions energy: -383.521 where: short stacking energy: -140.932 Base-Backbone interact. energy: 1.080 local terms energy: -147.920795 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -37.991 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: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -506.710583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.710583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.663756 (E_RNA) where: Base-Base interactions energy: -371.558 where: short stacking energy: -132.705 Base-Backbone interact. energy: -0.127 local terms energy: -137.979248 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 2.953 (S_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: 248 Temperature: 1.150000 Total energy: -511.952093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.952093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.400580 (E_RNA) where: Base-Base interactions energy: -379.643 where: short stacking energy: -142.571 Base-Backbone interact. energy: 0.168 local terms energy: -134.925651 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -463.827280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.827280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.979459 (E_RNA) where: Base-Base interactions energy: -345.591 where: short stacking energy: -121.287 Base-Backbone interact. energy: -0.760 local terms energy: -119.628571 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -27.726 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -496.330572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.330572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.683051 (E_RNA) where: Base-Base interactions energy: -370.599 where: short stacking energy: -144.433 Base-Backbone interact. energy: 0.442 local terms energy: -128.526431 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -493.980257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.980257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.836262 (E_RNA) where: Base-Base interactions energy: -371.359 where: short stacking energy: -132.537 Base-Backbone interact. energy: 4.117 local terms energy: -127.593468 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -428.176418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.176418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.418672 (E_RNA) where: Base-Base interactions energy: -321.690 where: short stacking energy: -109.248 Base-Backbone interact. energy: 0.960 local terms energy: -113.688639 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -29.017 Dist. restrs. and SS energy: 6.242 (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: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -592.940391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.940391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.006069 (E_RNA) where: Base-Base interactions energy: -428.231 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.239 local terms energy: -164.536223 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -50.424 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: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -586.787948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.787948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.274796 (E_RNA) where: Base-Base interactions energy: -423.800 where: short stacking energy: -161.636 Base-Backbone interact. energy: -0.000 local terms energy: -163.474827 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -50.911 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: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -537.843066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.843066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.448194 (E_RNA) where: Base-Base interactions energy: -395.751 where: short stacking energy: -145.137 Base-Backbone interact. energy: -0.505 local terms energy: -146.191635 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -523.448359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.448359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.655927 (E_RNA) where: Base-Base interactions energy: -375.383 where: short stacking energy: -131.876 Base-Backbone interact. energy: -0.257 local terms energy: -149.015201 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -511.751346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.751346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.690960 (E_RNA) where: Base-Base interactions energy: -374.554 where: short stacking energy: -138.487 Base-Backbone interact. energy: 0.613 local terms energy: -139.352380 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -520.116082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.116082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.984566 (E_RNA) where: Base-Base interactions energy: -377.179 where: short stacking energy: -136.215 Base-Backbone interact. energy: 0.314 local terms energy: -144.119250 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -473.611398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.611398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.193670 (E_RNA) where: Base-Base interactions energy: -353.589 where: short stacking energy: -124.318 Base-Backbone interact. energy: -0.231 local terms energy: -123.373357 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -33.335 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -495.809466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.809466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.321278 (E_RNA) where: Base-Base interactions energy: -368.522 where: short stacking energy: -141.870 Base-Backbone interact. energy: -0.739 local terms energy: -129.060804 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -36.882 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: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -490.777216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.777216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.282148 (E_RNA) where: Base-Base interactions energy: -366.732 where: short stacking energy: -128.642 Base-Backbone interact. energy: -0.135 local terms energy: -126.414924 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -36.133 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: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -408.124708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.124708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.249099 (E_RNA) where: Base-Base interactions energy: -302.673 where: short stacking energy: -112.217 Base-Backbone interact. energy: 1.815 local terms energy: -122.391782 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 15.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -592.566211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.566211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.754793 (E_RNA) where: Base-Base interactions energy: -431.558 where: short stacking energy: -164.528 Base-Backbone interact. energy: -0.002 local terms energy: -161.195155 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -592.471473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.471473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.721936 (E_RNA) where: Base-Base interactions energy: -425.771 where: short stacking energy: -166.384 Base-Backbone interact. energy: -0.002 local terms energy: -166.949253 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -50.159 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: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -544.159680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.159680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.998967 (E_RNA) where: Base-Base interactions energy: -409.776 where: short stacking energy: -144.885 Base-Backbone interact. energy: -0.123 local terms energy: -135.100644 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -38.918 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: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -523.316123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.316123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.800128 (E_RNA) where: Base-Base interactions energy: -379.250 where: short stacking energy: -139.924 Base-Backbone interact. energy: 0.169 local terms energy: -144.719256 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -39.136 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: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -527.132817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.132817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.668188 (E_RNA) where: Base-Base interactions energy: -395.810 where: short stacking energy: -144.163 Base-Backbone interact. energy: -2.351 local terms energy: -130.506969 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -504.306286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.306286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.568129 (E_RNA) where: Base-Base interactions energy: -373.166 where: short stacking energy: -134.452 Base-Backbone interact. energy: 0.048 local terms energy: -132.449295 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -37.265 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: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -496.755292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.755292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.239795 (E_RNA) where: Base-Base interactions energy: -363.207 where: short stacking energy: -127.970 Base-Backbone interact. energy: -0.304 local terms energy: -135.729199 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -33.990 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: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -454.460875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.460875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.688794 (E_RNA) where: Base-Base interactions energy: -343.739 where: short stacking energy: -117.900 Base-Backbone interact. energy: 1.686 local terms energy: -114.635975 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -28.556 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -488.507393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.507393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.981492 (E_RNA) where: Base-Base interactions energy: -354.393 where: short stacking energy: -130.790 Base-Backbone interact. energy: -1.366 local terms energy: -136.222753 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -410.445189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.445189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.663587 (E_RNA) where: Base-Base interactions energy: -312.144 where: short stacking energy: -112.854 Base-Backbone interact. energy: 2.787 local terms energy: -112.306698 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -24.873 Dist. restrs. and SS energy: 11.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -582.915953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.915953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.557479 (E_RNA) where: Base-Base interactions energy: -424.934 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.004 local terms energy: -162.025535 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.406 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -550.244321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.244321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.393228 (E_RNA) where: Base-Base interactions energy: -399.852 where: short stacking energy: -144.910 Base-Backbone interact. energy: -1.237 local terms energy: -149.304060 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -40.971 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: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -582.575873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.575873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.127716 (E_RNA) where: Base-Base interactions energy: -427.291 where: short stacking energy: -164.108 Base-Backbone interact. energy: -0.005 local terms energy: -155.832057 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -51.004 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: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -527.659194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.659194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.224643 (E_RNA) where: Base-Base interactions energy: -373.385 where: short stacking energy: -141.969 Base-Backbone interact. energy: -0.551 local terms energy: -154.344021 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 0.565 (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: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -522.233637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.233637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.294608 (E_RNA) where: Base-Base interactions energy: -391.814 where: short stacking energy: -142.908 Base-Backbone interact. energy: -0.027 local terms energy: -134.452806 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -498.833063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.833063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.917507 (E_RNA) where: Base-Base interactions energy: -373.515 where: short stacking energy: -137.482 Base-Backbone interact. energy: -0.074 local terms energy: -127.327731 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -508.879871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.879871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.038717 (E_RNA) where: Base-Base interactions energy: -370.184 where: short stacking energy: -129.083 Base-Backbone interact. energy: -0.449 local terms energy: -139.405899 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -505.320992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.320992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.102853 (E_RNA) where: Base-Base interactions energy: -373.551 where: short stacking energy: -137.742 Base-Backbone interact. energy: -1.195 local terms energy: -131.356534 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -436.586031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.586031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.074769 (E_RNA) where: Base-Base interactions energy: -316.492 where: short stacking energy: -105.799 Base-Backbone interact. energy: -0.773 local terms energy: -121.809024 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -31.614 Dist. restrs. and SS energy: 2.489 (S_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: 251 Temperature: 1.350000 Total energy: -416.720727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.720727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.109816 (E_RNA) where: Base-Base interactions energy: -313.194 where: short stacking energy: -111.667 Base-Backbone interact. energy: 1.805 local terms energy: -121.720678 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -29.917 Dist. restrs. and SS energy: 16.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -596.238842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.238842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.398648 (E_RNA) where: Base-Base interactions energy: -438.418 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.001 local terms energy: -159.156782 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -548.836958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.836958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.509273 (E_RNA) where: Base-Base interactions energy: -406.205 where: short stacking energy: -147.331 Base-Backbone interact. energy: -0.463 local terms energy: -144.841318 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 2.672 (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: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -580.375417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.375417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.881270 (E_RNA) where: Base-Base interactions energy: -424.077 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.470 local terms energy: -156.334662 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -525.112468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.112468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.221019 (E_RNA) where: Base-Base interactions energy: -386.334 where: short stacking energy: -140.049 Base-Backbone interact. energy: 0.801 local terms energy: -141.687227 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -35.689 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: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -515.276353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.276353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.525893 (E_RNA) where: Base-Base interactions energy: -386.739 where: short stacking energy: -139.704 Base-Backbone interact. energy: -0.085 local terms energy: -129.701482 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -36.880 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: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -513.337991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.337991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.015844 (E_RNA) where: Base-Base interactions energy: -384.583 where: short stacking energy: -138.978 Base-Backbone interact. energy: -0.124 local terms energy: -130.309459 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -502.371863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.371863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.412726 (E_RNA) where: Base-Base interactions energy: -365.407 where: short stacking energy: -135.306 Base-Backbone interact. energy: -1.145 local terms energy: -137.860084 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -461.831257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.831257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.409603 (E_RNA) where: Base-Base interactions energy: -351.490 where: short stacking energy: -122.396 Base-Backbone interact. energy: 1.779 local terms energy: -113.698849 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -13.067 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -437.826411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.826411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.843061 (E_RNA) where: Base-Base interactions energy: -332.151 where: short stacking energy: -111.550 Base-Backbone interact. energy: 3.061 local terms energy: -112.753397 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -27.888 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -401.550201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.550201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.892774 (E_RNA) where: Base-Base interactions energy: -302.956 where: short stacking energy: -103.890 Base-Backbone interact. energy: -1.279 local terms energy: -107.658165 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -27.996 Dist. restrs. and SS energy: 10.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -593.614348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.614348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.127470 (E_RNA) where: Base-Base interactions energy: -424.716 where: short stacking energy: -167.849 Base-Backbone interact. energy: -0.001 local terms energy: -169.410934 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -51.505 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: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -588.456281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.456281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.702174 (E_RNA) where: Base-Base interactions energy: -432.594 where: short stacking energy: -168.622 Base-Backbone interact. energy: -0.001 local terms energy: -156.106987 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -50.166 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: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -537.162374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.162374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.885208 (E_RNA) where: Base-Base interactions energy: -399.337 where: short stacking energy: -144.912 Base-Backbone interact. energy: -0.625 local terms energy: -137.923205 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -40.110 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: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -523.791384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.791384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.054436 (E_RNA) where: Base-Base interactions energy: -388.174 where: short stacking energy: -138.771 Base-Backbone interact. energy: 0.216 local terms energy: -136.096867 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -522.486279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.486279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.029383 (E_RNA) where: Base-Base interactions energy: -370.343 where: short stacking energy: -139.623 Base-Backbone interact. energy: -0.693 local terms energy: -153.992844 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -36.625 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: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -539.251120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.251120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.233943 (E_RNA) where: Base-Base interactions energy: -396.350 where: short stacking energy: -142.904 Base-Backbone interact. energy: -1.246 local terms energy: -144.637921 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -507.489882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.489882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.528796 (E_RNA) where: Base-Base interactions energy: -374.501 where: short stacking energy: -134.124 Base-Backbone interact. energy: 3.843 local terms energy: -139.870296 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -38.529 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: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -468.408037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.408037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.657676 (E_RNA) where: Base-Base interactions energy: -347.016 where: short stacking energy: -122.309 Base-Backbone interact. energy: 0.560 local terms energy: -125.202160 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -451.538138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.538138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.033937 (E_RNA) where: Base-Base interactions energy: -332.043 where: short stacking energy: -117.483 Base-Backbone interact. energy: 1.373 local terms energy: -123.364385 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -29.143 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -392.616250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.616250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.790464 (E_RNA) where: Base-Base interactions energy: -291.015 where: short stacking energy: -105.719 Base-Backbone interact. energy: -1.680 local terms energy: -110.095879 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -22.163 Dist. restrs. and SS energy: 10.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -597.660607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.660607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.994992 (E_RNA) where: Base-Base interactions energy: -433.341 where: short stacking energy: -172.188 Base-Backbone interact. energy: -0.575 local terms energy: -164.495980 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -592.611916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.611916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.768132 (E_RNA) where: Base-Base interactions energy: -432.922 where: short stacking energy: -166.743 Base-Backbone interact. energy: 0.853 local terms energy: -160.699276 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -50.818 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: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -554.376563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.376563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.207501 (E_RNA) where: Base-Base interactions energy: -398.959 where: short stacking energy: -144.612 Base-Backbone interact. energy: -0.608 local terms energy: -155.640394 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -39.189 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: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -524.384836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.384836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.471758 (E_RNA) where: Base-Base interactions energy: -382.174 where: short stacking energy: -138.479 Base-Backbone interact. energy: 0.742 local terms energy: -144.335616 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -510.452707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.452707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.190952 (E_RNA) where: Base-Base interactions energy: -370.951 where: short stacking energy: -139.155 Base-Backbone interact. energy: 0.712 local terms energy: -141.951553 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -37.516 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: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -509.538030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.538030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.750651 (E_RNA) where: Base-Base interactions energy: -376.695 where: short stacking energy: -136.765 Base-Backbone interact. energy: -0.329 local terms energy: -133.730265 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -505.598001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.598001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.189787 (E_RNA) where: Base-Base interactions energy: -364.542 where: short stacking energy: -129.199 Base-Backbone interact. energy: -0.932 local terms energy: -140.715968 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -477.870820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.870820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.595927 (E_RNA) where: Base-Base interactions energy: -365.974 where: short stacking energy: -133.260 Base-Backbone interact. energy: 0.248 local terms energy: -117.869772 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: 5.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -425.135855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.135855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.439218 (E_RNA) where: Base-Base interactions energy: -300.316 where: short stacking energy: -116.605 Base-Backbone interact. energy: 1.380 local terms energy: -134.503146 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -28.457 Dist. restrs. and SS energy: 8.303 (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: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -436.237592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.237592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.997698 (E_RNA) where: Base-Base interactions energy: -336.512 where: short stacking energy: -121.397 Base-Backbone interact. energy: 4.006 local terms energy: -107.491638 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -30.260 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -596.819891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.819891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.689003 (E_RNA) where: Base-Base interactions energy: -429.240 where: short stacking energy: -167.840 Base-Backbone interact. energy: -0.001 local terms energy: -168.448440 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -587.188005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.188005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.329066 (E_RNA) where: Base-Base interactions energy: -432.837 where: short stacking energy: -162.318 Base-Backbone interact. energy: -0.591 local terms energy: -153.900930 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -49.865 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: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -545.543414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.543414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.748299 (E_RNA) where: Base-Base interactions energy: -396.985 where: short stacking energy: -147.598 Base-Backbone interact. energy: 1.700 local terms energy: -153.463651 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 3.205 (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: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -541.000918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.000918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.937906 (E_RNA) where: Base-Base interactions energy: -395.794 where: short stacking energy: -141.902 Base-Backbone interact. energy: -1.024 local terms energy: -145.119594 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -522.869925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.869925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.510294 (E_RNA) where: Base-Base interactions energy: -383.244 where: short stacking energy: -139.583 Base-Backbone interact. energy: -0.000 local terms energy: -141.939353 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -523.296565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.296565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.846984 (E_RNA) where: Base-Base interactions energy: -377.098 where: short stacking energy: -144.774 Base-Backbone interact. energy: 2.890 local terms energy: -149.638573 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -492.779582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.779582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.703370 (E_RNA) where: Base-Base interactions energy: -357.046 where: short stacking energy: -129.385 Base-Backbone interact. energy: -0.156 local terms energy: -138.501852 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -499.120551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.120551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.975523 (E_RNA) where: Base-Base interactions energy: -370.631 where: short stacking energy: -132.544 Base-Backbone interact. energy: -1.219 local terms energy: -130.125057 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -34.131 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -395.981189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.981189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.156220 (E_RNA) where: Base-Base interactions energy: -303.636 where: short stacking energy: -113.459 Base-Backbone interact. energy: 7.076 local terms energy: -105.596209 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -24.844 Dist. restrs. and SS energy: 6.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -428.576116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.576116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.484309 (E_RNA) where: Base-Base interactions energy: -320.956 where: short stacking energy: -115.753 Base-Backbone interact. energy: -0.112 local terms energy: -111.417211 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -29.021 Dist. restrs. and SS energy: 3.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -589.177884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.177884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.403049 (E_RNA) where: Base-Base interactions energy: -427.340 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.001 local terms energy: -162.062025 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -48.396 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: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -590.795694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.795694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.357062 (E_RNA) where: Base-Base interactions energy: -429.564 where: short stacking energy: -164.355 Base-Backbone interact. energy: -0.001 local terms energy: -161.792211 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -50.532 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: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -555.689261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.689261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.083360 (E_RNA) where: Base-Base interactions energy: -406.204 where: short stacking energy: -144.127 Base-Backbone interact. energy: 0.017 local terms energy: -149.895889 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -530.118838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.118838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.605520 (E_RNA) where: Base-Base interactions energy: -399.766 where: short stacking energy: -146.983 Base-Backbone interact. energy: 1.105 local terms energy: -131.944320 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -524.497043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.497043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.930979 (E_RNA) where: Base-Base interactions energy: -385.200 where: short stacking energy: -141.103 Base-Backbone interact. energy: 0.982 local terms energy: -140.713169 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -36.317 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: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -514.952340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.952340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.787360 (E_RNA) where: Base-Base interactions energy: -375.660 where: short stacking energy: -135.572 Base-Backbone interact. energy: 0.464 local terms energy: -141.850907 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -509.568403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.568403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.900795 (E_RNA) where: Base-Base interactions energy: -382.346 where: short stacking energy: -135.834 Base-Backbone interact. energy: 0.696 local terms energy: -129.250270 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -475.668971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.668971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.244451 (E_RNA) where: Base-Base interactions energy: -352.697 where: short stacking energy: -139.017 Base-Backbone interact. energy: -0.353 local terms energy: -126.194978 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -401.903728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.903728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.636447 (E_RNA) where: Base-Base interactions energy: -298.987 where: short stacking energy: -114.864 Base-Backbone interact. energy: 1.484 local terms energy: -120.337536 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -24.503 Dist. restrs. and SS energy: 15.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -427.697944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.697944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.005136 (E_RNA) where: Base-Base interactions energy: -320.121 where: short stacking energy: -112.261 Base-Backbone interact. energy: -0.245 local terms energy: -110.639591 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -25.997 Dist. restrs. and SS energy: 3.307 (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: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -601.740285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.740285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.486997 (E_RNA) where: Base-Base interactions energy: -427.752 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.000 local terms energy: -174.734958 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -50.693 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: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -592.747928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.747928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.028415 (E_RNA) where: Base-Base interactions energy: -427.437 where: short stacking energy: -163.923 Base-Backbone interact. energy: -0.165 local terms energy: -165.425863 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -50.034 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: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -538.934392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.934392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.469887 (E_RNA) where: Base-Base interactions energy: -397.169 where: short stacking energy: -147.642 Base-Backbone interact. energy: 1.345 local terms energy: -143.668331 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -519.369751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.369751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.540238 (E_RNA) where: Base-Base interactions energy: -366.498 where: short stacking energy: -137.292 Base-Backbone interact. energy: -0.159 local terms energy: -154.883084 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -42.282 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: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -518.537039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.537039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.435008 (E_RNA) where: Base-Base interactions energy: -387.678 where: short stacking energy: -147.755 Base-Backbone interact. energy: 5.556 local terms energy: -137.312836 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -38.316 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: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -516.647461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.647461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.539778 (E_RNA) where: Base-Base interactions energy: -389.266 where: short stacking energy: -141.799 Base-Backbone interact. energy: -0.722 local terms energy: -129.735940 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -517.716340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.716340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.126673 (E_RNA) where: Base-Base interactions energy: -388.436 where: short stacking energy: -149.155 Base-Backbone interact. energy: 3.701 local terms energy: -135.391686 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -486.254662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.254662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.049339 (E_RNA) where: Base-Base interactions energy: -357.425 where: short stacking energy: -127.529 Base-Backbone interact. energy: 1.661 local terms energy: -133.286196 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -415.692087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.692087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.201825 (E_RNA) where: Base-Base interactions energy: -319.693 where: short stacking energy: -108.731 Base-Backbone interact. energy: -0.703 local terms energy: -107.805532 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -27.719 Dist. restrs. and SS energy: 12.510 (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: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -423.862647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.862647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.073833 (E_RNA) where: Base-Base interactions energy: -312.979 where: short stacking energy: -110.263 Base-Backbone interact. energy: -0.822 local terms energy: -112.272578 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -599.294559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.294559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.614514 (E_RNA) where: Base-Base interactions energy: -428.771 where: short stacking energy: -165.595 Base-Backbone interact. energy: -0.163 local terms energy: -170.680153 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -50.153 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: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -592.624010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.624010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.786211 (E_RNA) where: Base-Base interactions energy: -431.543 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.000 local terms energy: -161.243185 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -525.826403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.826403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.139316 (E_RNA) where: Base-Base interactions energy: -381.774 where: short stacking energy: -140.314 Base-Backbone interact. energy: -0.014 local terms energy: -146.352281 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -530.636150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.636150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.532801 (E_RNA) where: Base-Base interactions energy: -391.183 where: short stacking energy: -146.290 Base-Backbone interact. energy: 0.782 local terms energy: -141.990978 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -518.704014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.704014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.908800 (E_RNA) where: Base-Base interactions energy: -383.574 where: short stacking energy: -130.090 Base-Backbone interact. energy: -0.641 local terms energy: -134.693506 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -523.033637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.033637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.542178 (E_RNA) where: Base-Base interactions energy: -382.537 where: short stacking energy: -145.884 Base-Backbone interact. energy: -0.907 local terms energy: -144.097851 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 4.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -527.634239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.634239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.847348 (E_RNA) where: Base-Base interactions energy: -389.919 where: short stacking energy: -140.030 Base-Backbone interact. energy: 0.177 local terms energy: -141.105858 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -489.808594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.808594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.348119 (E_RNA) where: Base-Base interactions energy: -372.368 where: short stacking energy: -142.898 Base-Backbone interact. energy: 1.560 local terms energy: -120.710338 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -432.405209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.405209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.818975 (E_RNA) where: Base-Base interactions energy: -340.247 where: short stacking energy: -115.371 Base-Backbone interact. energy: 1.211 local terms energy: -95.783275 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -30.855 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -401.628575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.628575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.835679 (E_RNA) where: Base-Base interactions energy: -297.108 where: short stacking energy: -110.076 Base-Backbone interact. energy: -0.429 local terms energy: -118.298178 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -26.640 Dist. restrs. and SS energy: 14.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -601.693741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.693741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.967434 (E_RNA) where: Base-Base interactions energy: -439.677 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.001 local terms energy: -162.380350 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -584.095044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.095044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.238414 (E_RNA) where: Base-Base interactions energy: -431.472 where: short stacking energy: -163.521 Base-Backbone interact. energy: -0.288 local terms energy: -152.478929 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -528.082392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.082392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.607958 (E_RNA) where: Base-Base interactions energy: -376.418 where: short stacking energy: -145.631 Base-Backbone interact. energy: -0.274 local terms energy: -153.916260 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -38.817 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: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -535.768457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.768457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.338830 (E_RNA) where: Base-Base interactions energy: -389.055 where: short stacking energy: -143.868 Base-Backbone interact. energy: 3.060 local terms energy: -150.343872 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -515.987086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.987086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.313649 (E_RNA) where: Base-Base interactions energy: -376.692 where: short stacking energy: -138.997 Base-Backbone interact. energy: -1.503 local terms energy: -139.118704 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -36.582 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: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -512.634612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.634612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.358381 (E_RNA) where: Base-Base interactions energy: -380.417 where: short stacking energy: -134.625 Base-Backbone interact. energy: 0.426 local terms energy: -135.366916 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -512.407450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.407450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.382187 (E_RNA) where: Base-Base interactions energy: -376.075 where: short stacking energy: -138.284 Base-Backbone interact. energy: -0.709 local terms energy: -137.598148 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -448.780348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.780348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.534082 (E_RNA) where: Base-Base interactions energy: -344.575 where: short stacking energy: -124.706 Base-Backbone interact. energy: -0.370 local terms energy: -105.588697 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -23.986 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: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -482.446376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.446376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.049783 (E_RNA) where: Base-Base interactions energy: -356.873 where: short stacking energy: -128.564 Base-Backbone interact. energy: -0.041 local terms energy: -128.386781 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -393.398718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.398718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.487515 (E_RNA) where: Base-Base interactions energy: -284.695 where: short stacking energy: -97.554 Base-Backbone interact. energy: 1.316 local terms energy: -123.108913 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -27.709 Dist. restrs. and SS energy: 13.089 (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: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -588.350789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.350789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.703106 (E_RNA) where: Base-Base interactions energy: -430.801 where: short stacking energy: -174.503 Base-Backbone interact. energy: -0.043 local terms energy: -157.859026 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -48.855 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: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -590.014582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.014582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.400182 (E_RNA) where: Base-Base interactions energy: -436.219 where: short stacking energy: -172.411 Base-Backbone interact. energy: -0.077 local terms energy: -154.104534 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -50.699 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: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -547.376145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.376145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.728361 (E_RNA) where: Base-Base interactions energy: -410.769 where: short stacking energy: -149.729 Base-Backbone interact. energy: -1.095 local terms energy: -136.352150 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -529.285485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.285485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.585732 (E_RNA) where: Base-Base interactions energy: -388.138 where: short stacking energy: -142.736 Base-Backbone interact. energy: 0.868 local terms energy: -143.315627 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -517.425743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.425743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.947925 (E_RNA) where: Base-Base interactions energy: -380.304 where: short stacking energy: -137.402 Base-Backbone interact. energy: -0.396 local terms energy: -138.248174 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -505.150980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.150980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.765354 (E_RNA) where: Base-Base interactions energy: -384.020 where: short stacking energy: -149.438 Base-Backbone interact. energy: 1.381 local terms energy: -123.126448 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -511.557291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.557291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.209287 (E_RNA) where: Base-Base interactions energy: -373.177 where: short stacking energy: -147.128 Base-Backbone interact. energy: -0.147 local terms energy: -142.036618 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -437.786454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.786454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.623794 (E_RNA) where: Base-Base interactions energy: -325.405 where: short stacking energy: -105.878 Base-Backbone interact. energy: -0.045 local terms energy: -115.174321 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -465.275130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.275130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.568533 (E_RNA) where: Base-Base interactions energy: -352.296 where: short stacking energy: -133.141 Base-Backbone interact. energy: 1.695 local terms energy: -118.823328 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -407.692359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.692359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.036840 (E_RNA) where: Base-Base interactions energy: -303.149 where: short stacking energy: -106.193 Base-Backbone interact. energy: 2.800 local terms energy: -116.687825 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: 9.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -590.742029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.742029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.923460 (E_RNA) where: Base-Base interactions energy: -433.154 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.281 local terms energy: -157.488542 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -48.060 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: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -586.168107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.168107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.389214 (E_RNA) where: Base-Base interactions energy: -424.240 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.001 local terms energy: -162.148557 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -545.290749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.290749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.938207 (E_RNA) where: Base-Base interactions energy: -394.235 where: short stacking energy: -153.105 Base-Backbone interact. energy: -1.417 local terms energy: -151.286044 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -546.442823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.442823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.163008 (E_RNA) where: Base-Base interactions energy: -402.662 where: short stacking energy: -152.303 Base-Backbone interact. energy: -0.987 local terms energy: -143.514166 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -519.639103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.639103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.998266 (E_RNA) where: Base-Base interactions energy: -384.920 where: short stacking energy: -141.934 Base-Backbone interact. energy: 5.454 local terms energy: -140.531578 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -37.043 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: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -520.316773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.316773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.846653 (E_RNA) where: Base-Base interactions energy: -388.894 where: short stacking energy: -138.832 Base-Backbone interact. energy: 0.039 local terms energy: -133.113883 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -525.777128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.777128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.408156 (E_RNA) where: Base-Base interactions energy: -374.787 where: short stacking energy: -140.037 Base-Backbone interact. energy: 3.249 local terms energy: -155.870242 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -496.336406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.336406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.043389 (E_RNA) where: Base-Base interactions energy: -370.895 where: short stacking energy: -132.558 Base-Backbone interact. energy: -0.170 local terms energy: -126.978969 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -437.880429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.880429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.154501 (E_RNA) where: Base-Base interactions energy: -325.655 where: short stacking energy: -108.203 Base-Backbone interact. energy: 2.224 local terms energy: -118.723385 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -28.883 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -399.993736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.993736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.197509 (E_RNA) where: Base-Base interactions energy: -299.469 where: short stacking energy: -115.868 Base-Backbone interact. energy: 0.908 local terms energy: -109.637259 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -24.143 Dist. restrs. and SS energy: 8.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -594.870294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.870294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.340607 (E_RNA) where: Base-Base interactions energy: -432.995 where: short stacking energy: -167.753 Base-Backbone interact. energy: -0.157 local terms energy: -162.188539 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -50.282 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: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -584.403333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.403333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.080510 (E_RNA) where: Base-Base interactions energy: -416.767 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.006 local terms energy: -168.308495 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -50.508 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: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -547.406987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.406987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.881155 (E_RNA) where: Base-Base interactions energy: -403.141 where: short stacking energy: -144.111 Base-Backbone interact. energy: 1.026 local terms energy: -145.809614 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -536.739356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.739356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.119267 (E_RNA) where: Base-Base interactions energy: -394.154 where: short stacking energy: -143.809 Base-Backbone interact. energy: 0.886 local terms energy: -144.850942 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -522.916524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.916524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.498205 (E_RNA) where: Base-Base interactions energy: -385.669 where: short stacking energy: -142.453 Base-Backbone interact. energy: -0.234 local terms energy: -137.594756 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -40.159 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: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -511.015465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.015465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.263895 (E_RNA) where: Base-Base interactions energy: -376.122 where: short stacking energy: -134.187 Base-Backbone interact. energy: -1.001 local terms energy: -137.140184 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -464.484641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.484641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.010803 (E_RNA) where: Base-Base interactions energy: -341.560 where: short stacking energy: -137.935 Base-Backbone interact. energy: -0.270 local terms energy: -131.138871 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 7.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -516.442760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.442760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.144540 (E_RNA) where: Base-Base interactions energy: -379.398 where: short stacking energy: -134.938 Base-Backbone interact. energy: -0.949 local terms energy: -137.798257 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -403.841622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.841622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.845148 (E_RNA) where: Base-Base interactions energy: -300.804 where: short stacking energy: -102.481 Base-Backbone interact. energy: -0.420 local terms energy: -106.621430 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -27.188 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -412.945638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.945638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.896932 (E_RNA) where: Base-Base interactions energy: -326.358 where: short stacking energy: -112.738 Base-Backbone interact. energy: 1.972 local terms energy: -91.510918 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -585.343032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.343032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.836684 (E_RNA) where: Base-Base interactions energy: -429.125 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.000 local terms energy: -156.877275 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -580.762738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.762738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.958012 (E_RNA) where: Base-Base interactions energy: -428.929 where: short stacking energy: -166.540 Base-Backbone interact. energy: -0.001 local terms energy: -152.027752 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -48.931 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: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -554.863369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.863369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.399043 (E_RNA) where: Base-Base interactions energy: -413.370 where: short stacking energy: -149.984 Base-Backbone interact. energy: 0.938 local terms energy: -142.967513 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -520.332114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.332114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.122014 (E_RNA) where: Base-Base interactions energy: -381.370 where: short stacking energy: -140.078 Base-Backbone interact. energy: 1.276 local terms energy: -141.102411 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -531.412488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.412488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.308430 (E_RNA) where: Base-Base interactions energy: -393.453 where: short stacking energy: -136.102 Base-Backbone interact. energy: -0.392 local terms energy: -138.463431 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -40.734 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: 263 Temperature: 1.150000 Total energy: -510.338561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.338561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.596740 (E_RNA) where: Base-Base interactions energy: -373.853 where: short stacking energy: -133.624 Base-Backbone interact. energy: -0.187 local terms energy: -140.556206 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -40.074 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: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -470.145571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.145571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.715820 (E_RNA) where: Base-Base interactions energy: -346.627 where: short stacking energy: -135.854 Base-Backbone interact. energy: -0.156 local terms energy: -125.933452 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -512.950626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.950626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.801003 (E_RNA) where: Base-Base interactions energy: -386.874 where: short stacking energy: -140.682 Base-Backbone interact. energy: 0.106 local terms energy: -127.501974 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -401.338600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.338600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.235507 (E_RNA) where: Base-Base interactions energy: -295.801 where: short stacking energy: -105.918 Base-Backbone interact. energy: -0.454 local terms energy: -117.260044 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -25.617 Dist. restrs. and SS energy: 11.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -396.081364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.081364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.356878 (E_RNA) where: Base-Base interactions energy: -296.209 where: short stacking energy: -108.612 Base-Backbone interact. energy: 6.823 local terms energy: -111.971696 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: 5.276 (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: 264 Temperature: 0.900000 Total energy: -586.647575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.647575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.942143 (E_RNA) where: Base-Base interactions energy: -427.641 where: short stacking energy: -158.938 Base-Backbone interact. energy: -0.002 local terms energy: -159.299067 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -584.779585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.779585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.075884 (E_RNA) where: Base-Base interactions energy: -427.595 where: short stacking energy: -168.435 Base-Backbone interact. energy: -0.212 local terms energy: -157.268877 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -549.999630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.999630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.860242 (E_RNA) where: Base-Base interactions energy: -401.019 where: short stacking energy: -152.855 Base-Backbone interact. energy: -1.201 local terms energy: -148.640303 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -42.607 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: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -531.850700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.850700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.734733 (E_RNA) where: Base-Base interactions energy: -398.188 where: short stacking energy: -146.438 Base-Backbone interact. energy: 0.959 local terms energy: -136.573600 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -523.508234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.508234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.346394 (E_RNA) where: Base-Base interactions energy: -380.401 where: short stacking energy: -142.162 Base-Backbone interact. energy: 3.062 local terms energy: -147.007530 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -525.383009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.383009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.795960 (E_RNA) where: Base-Base interactions energy: -386.858 where: short stacking energy: -144.049 Base-Backbone interact. energy: -1.289 local terms energy: -139.648476 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -476.520861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.520861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.373951 (E_RNA) where: Base-Base interactions energy: -351.496 where: short stacking energy: -130.237 Base-Backbone interact. energy: 1.406 local terms energy: -130.283880 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: 3.853 (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: 264 Temperature: 1.250000 Total energy: -496.846992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.846992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.582390 (E_RNA) where: Base-Base interactions energy: -371.557 where: short stacking energy: -139.515 Base-Backbone interact. energy: -0.868 local terms energy: -129.300317 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.142 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -401.164740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.164740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.390984 (E_RNA) where: Base-Base interactions energy: -312.766 where: short stacking energy: -109.328 Base-Backbone interact. energy: 2.682 local terms energy: -94.306766 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -3.687 tors. eta vs tors. theta energy: -27.193 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -392.565928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.565928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.171207 (E_RNA) where: Base-Base interactions energy: -298.796 where: short stacking energy: -110.643 Base-Backbone interact. energy: 2.455 local terms energy: -109.976365 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -25.156 Dist. restrs. and SS energy: 12.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -588.998861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.998861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.136384 (E_RNA) where: Base-Base interactions energy: -427.662 where: short stacking energy: -163.761 Base-Backbone interact. energy: -0.004 local terms energy: -161.470368 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -46.896 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: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -587.734420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.734420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.985765 (E_RNA) where: Base-Base interactions energy: -428.906 where: short stacking energy: -165.580 Base-Backbone interact. energy: -0.001 local terms energy: -159.079142 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -48.219 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: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -555.656938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.656938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.872939 (E_RNA) where: Base-Base interactions energy: -412.071 where: short stacking energy: -149.533 Base-Backbone interact. energy: -1.224 local terms energy: -142.577389 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -533.882901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.882901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.033211 (E_RNA) where: Base-Base interactions energy: -391.016 where: short stacking energy: -143.702 Base-Backbone interact. energy: 0.885 local terms energy: -144.902284 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -40.118 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: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -517.243196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.243196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.193548 (E_RNA) where: Base-Base interactions energy: -379.872 where: short stacking energy: -145.041 Base-Backbone interact. energy: -0.414 local terms energy: -142.298307 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -473.302422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.302422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.893154 (E_RNA) where: Base-Base interactions energy: -353.098 where: short stacking energy: -131.649 Base-Backbone interact. energy: -0.200 local terms energy: -124.595350 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -33.599 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -515.722616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.722616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.774132 (E_RNA) where: Base-Base interactions energy: -369.298 where: short stacking energy: -139.048 Base-Backbone interact. energy: -1.249 local terms energy: -146.227864 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -43.745 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -504.193466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.193466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.623524 (E_RNA) where: Base-Base interactions energy: -381.056 where: short stacking energy: -132.933 Base-Backbone interact. energy: -0.194 local terms energy: -126.120847 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.747 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -421.186042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.186042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.524435 (E_RNA) where: Base-Base interactions energy: -308.741 where: short stacking energy: -110.574 Base-Backbone interact. energy: 0.319 local terms energy: -120.102957 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 7.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -404.601911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.601911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.458216 (E_RNA) where: Base-Base interactions energy: -322.793 where: short stacking energy: -111.721 Base-Backbone interact. energy: 0.737 local terms energy: -95.626258 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -27.598 Dist. restrs. and SS energy: 9.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.224 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -591.414306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.414306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.755572 (E_RNA) where: Base-Base interactions energy: -431.902 where: short stacking energy: -168.530 Base-Backbone interact. energy: -0.001 local terms energy: -160.288015 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.341 (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: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -580.198822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.198822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.497018 (E_RNA) where: Base-Base interactions energy: -426.842 where: short stacking energy: -161.924 Base-Backbone interact. energy: -0.326 local terms energy: -153.328404 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -48.180 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: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -533.886824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.886824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.439565 (E_RNA) where: Base-Base interactions energy: -393.521 where: short stacking energy: -139.619 Base-Backbone interact. energy: 0.314 local terms energy: -142.232170 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -543.687083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.687083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.993306 (E_RNA) where: Base-Base interactions energy: -396.819 where: short stacking energy: -144.654 Base-Backbone interact. energy: -0.467 local terms energy: -146.707947 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -38.796 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: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -512.765157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.765157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.122787 (E_RNA) where: Base-Base interactions energy: -383.931 where: short stacking energy: -142.064 Base-Backbone interact. energy: -0.567 local terms energy: -132.003653 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -474.828053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.828053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.108002 (E_RNA) where: Base-Base interactions energy: -356.925 where: short stacking energy: -126.560 Base-Backbone interact. energy: 0.675 local terms energy: -122.858847 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -37.174 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: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -513.371024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.371024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.003870 (E_RNA) where: Base-Base interactions energy: -377.710 where: short stacking energy: -142.501 Base-Backbone interact. energy: -0.029 local terms energy: -142.307935 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 6.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -499.381192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.381192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.115698 (E_RNA) where: Base-Base interactions energy: -377.528 where: short stacking energy: -138.289 Base-Backbone interact. energy: 2.143 local terms energy: -128.730676 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -42.332 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: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -398.080435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.080435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.836536 (E_RNA) where: Base-Base interactions energy: -301.875 where: short stacking energy: -103.217 Base-Backbone interact. energy: -0.260 local terms energy: -103.700809 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -26.813 Dist. restrs. and SS energy: 7.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -411.949368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.949368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.125241 (E_RNA) where: Base-Base interactions energy: -298.595 where: short stacking energy: -102.288 Base-Backbone interact. energy: -0.409 local terms energy: -118.121516 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -27.489 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -592.757265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.757265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.847917 (E_RNA) where: Base-Base interactions energy: -435.735 where: short stacking energy: -169.126 Base-Backbone interact. energy: -0.002 local terms energy: -157.111262 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -48.800 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: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -584.059090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.059090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.210958 (E_RNA) where: Base-Base interactions energy: -419.087 where: short stacking energy: -157.873 Base-Backbone interact. energy: -0.003 local terms energy: -166.143592 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -529.415718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.415718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.005047 (E_RNA) where: Base-Base interactions energy: -393.833 where: short stacking energy: -144.567 Base-Backbone interact. energy: -0.408 local terms energy: -137.764780 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -544.698239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.698239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.377035 (E_RNA) where: Base-Base interactions energy: -400.888 where: short stacking energy: -145.692 Base-Backbone interact. energy: -0.224 local terms energy: -144.264594 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -516.573363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.573363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.643959 (E_RNA) where: Base-Base interactions energy: -386.710 where: short stacking energy: -143.169 Base-Backbone interact. energy: 0.048 local terms energy: -131.981478 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -507.172153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.172153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.963219 (E_RNA) where: Base-Base interactions energy: -376.229 where: short stacking energy: -140.095 Base-Backbone interact. energy: -0.660 local terms energy: -134.626059 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -478.023266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.023266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.166129 (E_RNA) where: Base-Base interactions energy: -351.025 where: short stacking energy: -125.428 Base-Backbone interact. energy: -0.548 local terms energy: -129.592637 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -493.330749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.330749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.524695 (E_RNA) where: Base-Base interactions energy: -373.378 where: short stacking energy: -130.375 Base-Backbone interact. energy: -0.498 local terms energy: -120.648312 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -379.117993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.117993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.661918 (E_RNA) where: Base-Base interactions energy: -298.285 where: short stacking energy: -104.301 Base-Backbone interact. energy: 2.527 local terms energy: -99.904099 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -24.510 Dist. restrs. and SS energy: 16.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -418.154243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.154243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.611645 (E_RNA) where: Base-Base interactions energy: -307.487 where: short stacking energy: -110.921 Base-Backbone interact. energy: -0.110 local terms energy: -116.014567 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -28.410 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -592.059038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.059038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.245530 (E_RNA) where: Base-Base interactions energy: -430.724 where: short stacking energy: -168.989 Base-Backbone interact. energy: -0.244 local terms energy: -163.100957 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -590.843398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.843398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.933436 (E_RNA) where: Base-Base interactions energy: -420.210 where: short stacking energy: -161.824 Base-Backbone interact. energy: -0.280 local terms energy: -170.443138 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -539.250505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.250505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.881013 (E_RNA) where: Base-Base interactions energy: -403.441 where: short stacking energy: -143.959 Base-Backbone interact. energy: 3.676 local terms energy: -140.116923 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -36.412 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: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -534.243533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.243533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.846112 (E_RNA) where: Base-Base interactions energy: -392.873 where: short stacking energy: -144.675 Base-Backbone interact. energy: -0.070 local terms energy: -141.903697 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -37.370 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: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -540.351173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.351173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.794284 (E_RNA) where: Base-Base interactions energy: -402.151 where: short stacking energy: -146.242 Base-Backbone interact. energy: 3.263 local terms energy: -142.871306 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -41.202 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -513.615172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.615172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.428990 (E_RNA) where: Base-Base interactions energy: -368.108 where: short stacking energy: -135.559 Base-Backbone interact. energy: 0.111 local terms energy: -148.432311 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -509.659108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.659108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.294787 (E_RNA) where: Base-Base interactions energy: -374.827 where: short stacking energy: -137.630 Base-Backbone interact. energy: -0.455 local terms energy: -135.013400 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -38.144 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: 268 Temperature: 1.250000 Total energy: -453.704234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.704234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.724268 (E_RNA) where: Base-Base interactions energy: -344.390 where: short stacking energy: -124.673 Base-Backbone interact. energy: -0.179 local terms energy: -116.693697 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -33.994 Dist. restrs. and SS energy: 7.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -413.794873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.794873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.620983 (E_RNA) where: Base-Base interactions energy: -302.984 where: short stacking energy: -111.261 Base-Backbone interact. energy: 0.797 local terms energy: -116.433682 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -23.689 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -394.835408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.835408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.237604 (E_RNA) where: Base-Base interactions energy: -300.325 where: short stacking energy: -99.043 Base-Backbone interact. energy: 2.170 local terms energy: -102.083480 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -23.303 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -591.761993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.761993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.973641 (E_RNA) where: Base-Base interactions energy: -435.069 where: short stacking energy: -165.070 Base-Backbone interact. energy: -0.044 local terms energy: -158.149519 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.212 (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: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -592.536958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.536958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.823415 (E_RNA) where: Base-Base interactions energy: -432.162 where: short stacking energy: -161.618 Base-Backbone interact. energy: -0.001 local terms energy: -160.660044 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -49.497 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: 269 Temperature: 1.000000 Total energy: -535.538756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.538756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.844890 (E_RNA) where: Base-Base interactions energy: -388.241 where: short stacking energy: -140.385 Base-Backbone interact. energy: -0.015 local terms energy: -148.588447 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -536.886060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.886060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.231549 (E_RNA) where: Base-Base interactions energy: -406.781 where: short stacking energy: -148.561 Base-Backbone interact. energy: -0.420 local terms energy: -133.178443 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -528.503332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.503332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.335236 (E_RNA) where: Base-Base interactions energy: -398.763 where: short stacking energy: -146.311 Base-Backbone interact. energy: -1.044 local terms energy: -129.527857 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -38.895 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: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -505.639217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.639217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.821220 (E_RNA) where: Base-Base interactions energy: -374.786 where: short stacking energy: -135.651 Base-Backbone interact. energy: 3.776 local terms energy: -137.811973 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -515.809599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.809599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.523904 (E_RNA) where: Base-Base interactions energy: -385.972 where: short stacking energy: -139.962 Base-Backbone interact. energy: 1.420 local terms energy: -131.972049 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -37.642 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: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -408.596250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.596250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.866971 (E_RNA) where: Base-Base interactions energy: -320.400 where: short stacking energy: -108.176 Base-Backbone interact. energy: 1.220 local terms energy: -95.686720 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -24.142 Dist. restrs. and SS energy: 6.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -452.299766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.299766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.909377 (E_RNA) where: Base-Base interactions energy: -320.940 where: short stacking energy: -117.013 Base-Backbone interact. energy: -0.050 local terms energy: -136.987451 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -40.916 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -377.021627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.021627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.220406 (E_RNA) where: Base-Base interactions energy: -289.761 where: short stacking energy: -99.042 Base-Backbone interact. energy: 1.263 local terms energy: -104.721981 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -5.907 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 16.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -593.326051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.326051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.518525 (E_RNA) where: Base-Base interactions energy: -429.347 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.005 local terms energy: -164.166580 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -579.426393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.426393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.609302 (E_RNA) where: Base-Base interactions energy: -416.817 where: short stacking energy: -161.142 Base-Backbone interact. energy: -0.056 local terms energy: -163.560193 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -528.322445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.322445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.034352 (E_RNA) where: Base-Base interactions energy: -384.559 where: short stacking energy: -142.851 Base-Backbone interact. energy: -0.704 local terms energy: -143.813043 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -524.624045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.624045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.960268 (E_RNA) where: Base-Base interactions energy: -383.697 where: short stacking energy: -145.553 Base-Backbone interact. energy: -0.788 local terms energy: -143.474487 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -543.819228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.819228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.171923 (E_RNA) where: Base-Base interactions energy: -407.585 where: short stacking energy: -149.113 Base-Backbone interact. energy: -0.206 local terms energy: -136.380923 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -512.886570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.886570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.691858 (E_RNA) where: Base-Base interactions energy: -376.451 where: short stacking energy: -131.620 Base-Backbone interact. energy: 1.590 local terms energy: -138.831578 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -499.823345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.823345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.851778 (E_RNA) where: Base-Base interactions energy: -381.332 where: short stacking energy: -136.387 Base-Backbone interact. energy: 1.777 local terms energy: -122.296715 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -418.010010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.010010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.838516 (E_RNA) where: Base-Base interactions energy: -314.636 where: short stacking energy: -99.724 Base-Backbone interact. energy: 1.024 local terms energy: -109.226102 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -26.313 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -456.342205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.342205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.466212 (E_RNA) where: Base-Base interactions energy: -336.530 where: short stacking energy: -122.906 Base-Backbone interact. energy: 0.657 local terms energy: -123.593665 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -409.194880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.194880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.372020 (E_RNA) where: Base-Base interactions energy: -302.770 where: short stacking energy: -102.696 Base-Backbone interact. energy: -0.213 local terms energy: -117.389512 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -28.530 Dist. restrs. and SS energy: 11.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -594.973095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.973095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.599527 (E_RNA) where: Base-Base interactions energy: -432.486 where: short stacking energy: -167.324 Base-Backbone interact. energy: -0.001 local terms energy: -163.112682 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -51.054 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: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -575.536086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.536086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.883162 (E_RNA) where: Base-Base interactions energy: -421.966 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.043 local terms energy: -154.223500 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -528.931138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.931138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.425528 (E_RNA) where: Base-Base interactions energy: -394.153 where: short stacking energy: -142.741 Base-Backbone interact. energy: -0.866 local terms energy: -141.748473 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 6.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -524.350476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.350476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.796466 (E_RNA) where: Base-Base interactions energy: -386.339 where: short stacking energy: -149.240 Base-Backbone interact. energy: 0.123 local terms energy: -141.580516 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -511.909407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.909407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.480744 (E_RNA) where: Base-Base interactions energy: -380.645 where: short stacking energy: -140.139 Base-Backbone interact. energy: -1.007 local terms energy: -133.829438 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -514.211341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.211341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.700262 (E_RNA) where: Base-Base interactions energy: -383.809 where: short stacking energy: -137.752 Base-Backbone interact. energy: -1.067 local terms energy: -129.824221 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -36.897 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: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -522.069214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.069214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.614314 (E_RNA) where: Base-Base interactions energy: -381.734 where: short stacking energy: -140.841 Base-Backbone interact. energy: -0.137 local terms energy: -144.742824 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -481.299779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.299779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.033327 (E_RNA) where: Base-Base interactions energy: -361.940 where: short stacking energy: -130.021 Base-Backbone interact. energy: -0.081 local terms energy: -121.011754 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -41.900 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -401.558953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.558953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.798204 (E_RNA) where: Base-Base interactions energy: -289.287 where: short stacking energy: -103.897 Base-Backbone interact. energy: 0.356 local terms energy: -119.867580 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 7.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -382.807829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.807829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.661772 (E_RNA) where: Base-Base interactions energy: -275.007 where: short stacking energy: -100.782 Base-Backbone interact. energy: -0.026 local terms energy: -116.628675 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: 8.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -601.583963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.583963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.754182 (E_RNA) where: Base-Base interactions energy: -428.983 where: short stacking energy: -167.903 Base-Backbone interact. energy: -0.002 local terms energy: -173.913942 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -587.402921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.402921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.468458 (E_RNA) where: Base-Base interactions energy: -429.912 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.576 local terms energy: -156.980278 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -50.491 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: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -544.934429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.934429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.505332 (E_RNA) where: Base-Base interactions energy: -398.231 where: short stacking energy: -146.485 Base-Backbone interact. energy: 1.227 local terms energy: -148.500684 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -40.689 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: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -526.898578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.898578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.353860 (E_RNA) where: Base-Base interactions energy: -385.741 where: short stacking energy: -141.505 Base-Backbone interact. energy: -0.272 local terms energy: -143.288262 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -531.652681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.652681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.272221 (E_RNA) where: Base-Base interactions energy: -387.827 where: short stacking energy: -141.144 Base-Backbone interact. energy: 0.641 local terms energy: -146.086308 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -37.681 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: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -504.436007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.436007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.859455 (E_RNA) where: Base-Base interactions energy: -368.022 where: short stacking energy: -131.946 Base-Backbone interact. energy: 1.246 local terms energy: -140.083165 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -38.548 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: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -492.605412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.605412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.373683 (E_RNA) where: Base-Base interactions energy: -357.584 where: short stacking energy: -128.159 Base-Backbone interact. energy: 0.346 local terms energy: -136.135552 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -509.108814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.108814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.621615 (E_RNA) where: Base-Base interactions energy: -370.491 where: short stacking energy: -135.764 Base-Backbone interact. energy: -0.642 local terms energy: -140.489422 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -423.683932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.683932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.110530 (E_RNA) where: Base-Base interactions energy: -309.734 where: short stacking energy: -114.069 Base-Backbone interact. energy: 0.717 local terms energy: -121.094006 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -24.105 Dist. restrs. and SS energy: 6.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -424.518566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.518566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.562683 (E_RNA) where: Base-Base interactions energy: -316.088 where: short stacking energy: -108.640 Base-Backbone interact. energy: -0.267 local terms energy: -118.207587 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -32.328 Dist. restrs. and SS energy: 10.044 (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: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -596.728441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.728441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.192013 (E_RNA) where: Base-Base interactions energy: -433.411 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.000 local terms energy: -163.780674 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -52.211 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -581.350669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.350669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.551881 (E_RNA) where: Base-Base interactions energy: -426.578 where: short stacking energy: -160.428 Base-Backbone interact. energy: -0.001 local terms energy: -154.973128 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -546.819980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.819980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.526883 (E_RNA) where: Base-Base interactions energy: -403.628 where: short stacking energy: -152.824 Base-Backbone interact. energy: -0.086 local terms energy: -143.812676 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -39.630 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: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -525.167676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.167676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.561714 (E_RNA) where: Base-Base interactions energy: -389.327 where: short stacking energy: -146.696 Base-Backbone interact. energy: -0.280 local terms energy: -137.954942 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -36.715 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: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -513.556054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.556054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.839161 (E_RNA) where: Base-Base interactions energy: -382.438 where: short stacking energy: -140.389 Base-Backbone interact. energy: 1.407 local terms energy: -135.365166 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -506.639273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.639273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.740255 (E_RNA) where: Base-Base interactions energy: -372.387 where: short stacking energy: -137.084 Base-Backbone interact. energy: -0.448 local terms energy: -136.905344 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -508.549439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.549439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.328255 (E_RNA) where: Base-Base interactions energy: -385.016 where: short stacking energy: -143.815 Base-Backbone interact. energy: -0.077 local terms energy: -124.472050 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -422.632232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.632232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.823152 (E_RNA) where: Base-Base interactions energy: -318.020 where: short stacking energy: -116.778 Base-Backbone interact. energy: 3.387 local terms energy: -113.189664 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -27.534 Dist. restrs. and SS energy: 5.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -490.542190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.542190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.401848 (E_RNA) where: Base-Base interactions energy: -361.651 where: short stacking energy: -133.471 Base-Backbone interact. energy: -1.249 local terms energy: -128.502021 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -440.428418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.428418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.669160 (E_RNA) where: Base-Base interactions energy: -321.835 where: short stacking energy: -114.568 Base-Backbone interact. energy: -0.108 local terms energy: -129.025821 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 8.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.299 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -599.735744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.735744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.842885 (E_RNA) where: Base-Base interactions energy: -438.454 where: short stacking energy: -172.240 Base-Backbone interact. energy: -0.321 local terms energy: -161.068401 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -592.214809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.214809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.998299 (E_RNA) where: Base-Base interactions energy: -428.482 where: short stacking energy: -164.690 Base-Backbone interact. energy: -0.587 local terms energy: -165.073120 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -544.342256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.342256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.771150 (E_RNA) where: Base-Base interactions energy: -396.053 where: short stacking energy: -148.137 Base-Backbone interact. energy: -1.243 local terms energy: -147.474777 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -39.467 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: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -540.252512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.252512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.758290 (E_RNA) where: Base-Base interactions energy: -393.973 where: short stacking energy: -142.204 Base-Backbone interact. energy: 1.833 local terms energy: -149.617919 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -514.236435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.236435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.508068 (E_RNA) where: Base-Base interactions energy: -375.595 where: short stacking energy: -135.152 Base-Backbone interact. energy: -1.141 local terms energy: -141.772504 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -509.994362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.994362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.290866 (E_RNA) where: Base-Base interactions energy: -377.926 where: short stacking energy: -131.184 Base-Backbone interact. energy: 1.745 local terms energy: -136.882147 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -512.899808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.899808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.871680 (E_RNA) where: Base-Base interactions energy: -382.250 where: short stacking energy: -147.044 Base-Backbone interact. energy: -0.004 local terms energy: -131.617125 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -430.556094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.556094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.272969 (E_RNA) where: Base-Base interactions energy: -321.746 where: short stacking energy: -116.191 Base-Backbone interact. energy: 1.444 local terms energy: -112.970578 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -27.676 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -475.624445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.624445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.205204 (E_RNA) where: Base-Base interactions energy: -353.090 where: short stacking energy: -133.012 Base-Backbone interact. energy: -1.578 local terms energy: -125.537276 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -445.025058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.025058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.360478 (E_RNA) where: Base-Base interactions energy: -333.221 where: short stacking energy: -112.443 Base-Backbone interact. energy: -0.402 local terms energy: -112.737517 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -27.998 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -588.654909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.654909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.136867 (E_RNA) where: Base-Base interactions energy: -424.671 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.167 local terms energy: -164.299717 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -590.438710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.438710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.547745 (E_RNA) where: Base-Base interactions energy: -427.191 where: short stacking energy: -163.108 Base-Backbone interact. energy: -0.000 local terms energy: -164.408182 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -539.994648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.994648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.709660 (E_RNA) where: Base-Base interactions energy: -390.210 where: short stacking energy: -149.453 Base-Backbone interact. energy: 0.209 local terms energy: -150.917522 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -526.760981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.760981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.003251 (E_RNA) where: Base-Base interactions energy: -393.000 where: short stacking energy: -147.685 Base-Backbone interact. energy: -0.285 local terms energy: -135.718521 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -526.979450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.979450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.137082 (E_RNA) where: Base-Base interactions energy: -375.722 where: short stacking energy: -138.262 Base-Backbone interact. energy: -1.191 local terms energy: -154.725252 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -515.401661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.401661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.495098 (E_RNA) where: Base-Base interactions energy: -379.800 where: short stacking energy: -127.564 Base-Backbone interact. energy: -0.201 local terms energy: -138.391689 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -519.193549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.193549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.826410 (E_RNA) where: Base-Base interactions energy: -390.001 where: short stacking energy: -143.357 Base-Backbone interact. energy: -0.011 local terms energy: -130.814070 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -43.865 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: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -498.280301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.280301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.865102 (E_RNA) where: Base-Base interactions energy: -375.076 where: short stacking energy: -143.520 Base-Backbone interact. energy: 0.145 local terms energy: -124.934621 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -434.387548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.387548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.515807 (E_RNA) where: Base-Base interactions energy: -318.216 where: short stacking energy: -114.375 Base-Backbone interact. energy: 0.189 local terms energy: -119.488854 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -27.697 Dist. restrs. and SS energy: 3.128 (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: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -443.702924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.702924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.915712 (E_RNA) where: Base-Base interactions energy: -324.454 where: short stacking energy: -106.569 Base-Backbone interact. energy: -1.148 local terms energy: -122.313723 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -36.684 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: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -593.870618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.870618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.468722 (E_RNA) where: Base-Base interactions energy: -426.612 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.241 local terms energy: -167.710494 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -589.749766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.749766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.026210 (E_RNA) where: Base-Base interactions energy: -430.908 where: short stacking energy: -167.665 Base-Backbone interact. energy: -0.575 local terms energy: -158.543198 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -49.446 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: 276 Temperature: 1.000000 Total energy: -532.377713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.377713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.341383 (E_RNA) where: Base-Base interactions energy: -394.878 where: short stacking energy: -137.769 Base-Backbone interact. energy: -0.904 local terms energy: -137.558776 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -39.191 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: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -521.981752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.981752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.907464 (E_RNA) where: Base-Base interactions energy: -382.593 where: short stacking energy: -137.473 Base-Backbone interact. energy: -0.234 local terms energy: -142.081009 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 2.926 (S_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: 276 Temperature: 1.100000 Total energy: -521.368217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.368217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.499998 (E_RNA) where: Base-Base interactions energy: -383.447 where: short stacking energy: -141.987 Base-Backbone interact. energy: 0.998 local terms energy: -143.051220 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -519.349289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.349289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.289272 (E_RNA) where: Base-Base interactions energy: -382.131 where: short stacking energy: -134.737 Base-Backbone interact. energy: -0.251 local terms energy: -137.907338 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -534.335025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.335025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.591548 (E_RNA) where: Base-Base interactions energy: -402.621 where: short stacking energy: -148.013 Base-Backbone interact. energy: -0.078 local terms energy: -131.892347 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -47.131 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: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -498.427362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.427362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.939685 (E_RNA) where: Base-Base interactions energy: -361.793 where: short stacking energy: -132.263 Base-Backbone interact. energy: -0.896 local terms energy: -141.250301 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 5.512 (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: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -466.698509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.698509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.591702 (E_RNA) where: Base-Base interactions energy: -344.991 where: short stacking energy: -119.809 Base-Backbone interact. energy: -0.092 local terms energy: -122.509270 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -33.742 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: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -393.158936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.158936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.072685 (E_RNA) where: Base-Base interactions energy: -298.077 where: short stacking energy: -104.551 Base-Backbone interact. energy: 4.611 local terms energy: -108.607100 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 8.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -589.166477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.166477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.610496 (E_RNA) where: Base-Base interactions energy: -427.780 where: short stacking energy: -163.802 Base-Backbone interact. energy: -0.002 local terms energy: -161.834366 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -584.022321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.022321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.221391 (E_RNA) where: Base-Base interactions energy: -425.462 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.005 local terms energy: -158.754516 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -529.428754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.428754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.380090 (E_RNA) where: Base-Base interactions energy: -386.038 where: short stacking energy: -138.216 Base-Backbone interact. energy: -0.129 local terms energy: -145.212949 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -534.525648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.525648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.430058 (E_RNA) where: Base-Base interactions energy: -397.706 where: short stacking energy: -144.966 Base-Backbone interact. energy: -0.121 local terms energy: -137.603165 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -39.126 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: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -523.374568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.374568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.960450 (E_RNA) where: Base-Base interactions energy: -394.189 where: short stacking energy: -146.406 Base-Backbone interact. energy: 0.168 local terms energy: -132.939790 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -541.600598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.600598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.731184 (E_RNA) where: Base-Base interactions energy: -402.603 where: short stacking energy: -148.787 Base-Backbone interact. energy: -0.008 local terms energy: -139.120736 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -45.726 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: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -509.731991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.731991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.132461 (E_RNA) where: Base-Base interactions energy: -383.435 where: short stacking energy: -143.142 Base-Backbone interact. energy: -2.333 local terms energy: -125.779904 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -481.114591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.114591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.996125 (E_RNA) where: Base-Base interactions energy: -364.584 where: short stacking energy: -138.189 Base-Backbone interact. energy: -1.241 local terms energy: -119.171831 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -496.534880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.534880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.993552 (E_RNA) where: Base-Base interactions energy: -367.166 where: short stacking energy: -136.392 Base-Backbone interact. energy: 0.452 local terms energy: -134.278801 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -419.941472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.941472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.619382 (E_RNA) where: Base-Base interactions energy: -316.736 where: short stacking energy: -112.756 Base-Backbone interact. energy: 1.981 local terms energy: -107.863724 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -21.502 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -588.074506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.074506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.125171 (E_RNA) where: Base-Base interactions energy: -423.698 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.002 local terms energy: -164.425120 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. 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: -588.943155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.943155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.059728 (E_RNA) where: Base-Base interactions energy: -428.510 where: short stacking energy: -166.673 Base-Backbone interact. energy: -0.006 local terms energy: -165.721352 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.177 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -545.622741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.622741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.243647 (E_RNA) where: Base-Base interactions energy: -403.655 where: short stacking energy: -147.877 Base-Backbone interact. energy: 0.052 local terms energy: -142.901163 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -518.977770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.977770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.299137 (E_RNA) where: Base-Base interactions energy: -379.358 where: short stacking energy: -139.469 Base-Backbone interact. energy: -0.546 local terms energy: -141.395408 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -555.559691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.559691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.015916 (E_RNA) where: Base-Base interactions energy: -416.721 where: short stacking energy: -154.409 Base-Backbone interact. energy: -0.002 local terms energy: -139.292598 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -47.988 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: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -511.567094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.567094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.358097 (E_RNA) where: Base-Base interactions energy: -370.447 where: short stacking energy: -138.420 Base-Backbone interact. energy: 0.773 local terms energy: -145.684144 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -507.809829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.809829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.176817 (E_RNA) where: Base-Base interactions energy: -375.659 where: short stacking energy: -141.051 Base-Backbone interact. energy: -0.449 local terms energy: -136.068700 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -503.466871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.466871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.231486 (E_RNA) where: Base-Base interactions energy: -381.477 where: short stacking energy: -141.738 Base-Backbone interact. energy: 5.699 local terms energy: -132.704984 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -490.953017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.953017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.042162 (E_RNA) where: Base-Base interactions energy: -362.149 where: short stacking energy: -132.900 Base-Backbone interact. energy: 1.081 local terms energy: -130.974180 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -40.824 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: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -407.795862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.795862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.442246 (E_RNA) where: Base-Base interactions energy: -312.136 where: short stacking energy: -109.737 Base-Backbone interact. energy: 0.819 local terms energy: -102.125691 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -10.654 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -24.530 Dist. restrs. and SS energy: 5.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -588.378906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.378906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.643156 (E_RNA) where: Base-Base interactions energy: -423.360 where: short stacking energy: -155.600 Base-Backbone interact. energy: -0.039 local terms energy: -165.243476 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -591.639589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.639589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.852622 (E_RNA) where: Base-Base interactions energy: -427.728 where: short stacking energy: -164.361 Base-Backbone interact. energy: 0.848 local terms energy: -166.828792 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -542.872789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.872789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.879590 (E_RNA) where: Base-Base interactions energy: -405.995 where: short stacking energy: -155.477 Base-Backbone interact. energy: 2.860 local terms energy: -141.880043 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -572.328370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.328370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.974924 (E_RNA) where: Base-Base interactions energy: -421.340 where: short stacking energy: -162.589 Base-Backbone interact. energy: -0.001 local terms energy: -151.634322 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -46.593 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: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -509.170847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.170847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.798478 (E_RNA) where: Base-Base interactions energy: -381.440 where: short stacking energy: -138.750 Base-Backbone interact. energy: -0.164 local terms energy: -131.193868 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -498.139316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.139316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.873640 (E_RNA) where: Base-Base interactions energy: -364.728 where: short stacking energy: -133.956 Base-Backbone interact. energy: -0.516 local terms energy: -135.629777 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -489.094792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.094792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.543700 (E_RNA) where: Base-Base interactions energy: -365.439 where: short stacking energy: -135.189 Base-Backbone interact. energy: 0.736 local terms energy: -128.840823 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -36.766 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: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -496.093950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.093950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.760885 (E_RNA) where: Base-Base interactions energy: -374.348 where: short stacking energy: -137.819 Base-Backbone interact. energy: 0.558 local terms energy: -125.809276 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.839 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -488.037935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.037935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.303410 (E_RNA) where: Base-Base interactions energy: -367.467 where: short stacking energy: -128.803 Base-Backbone interact. energy: 0.575 local terms energy: -121.411226 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -404.020654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.020654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.517800 (E_RNA) where: Base-Base interactions energy: -312.097 where: short stacking energy: -104.437 Base-Backbone interact. energy: 4.341 local terms energy: -98.761808 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -24.815 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -596.305146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.305146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.348237 (E_RNA) where: Base-Base interactions energy: -432.109 where: short stacking energy: -169.750 Base-Backbone interact. energy: -0.003 local terms energy: -166.797366 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.561 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -589.808015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.808015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.179853 (E_RNA) where: Base-Base interactions energy: -432.249 where: short stacking energy: -162.803 Base-Backbone interact. energy: -0.002 local terms energy: -157.929056 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -48.048 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: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -576.293692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.293692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.606717 (E_RNA) where: Base-Base interactions energy: -420.016 where: short stacking energy: -160.756 Base-Backbone interact. energy: -0.001 local terms energy: -156.589771 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -48.185 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: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -535.632337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.632337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.841615 (E_RNA) where: Base-Base interactions energy: -391.365 where: short stacking energy: -139.621 Base-Backbone interact. energy: -0.859 local terms energy: -143.617600 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -41.198 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: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -517.166066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.166066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.611680 (E_RNA) where: Base-Base interactions energy: -383.707 where: short stacking energy: -144.461 Base-Backbone interact. energy: -0.009 local terms energy: -135.896294 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -499.501846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.501846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.344240 (E_RNA) where: Base-Base interactions energy: -370.185 where: short stacking energy: -134.303 Base-Backbone interact. energy: -0.983 local terms energy: -133.176064 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -508.472913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.472913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.702645 (E_RNA) where: Base-Base interactions energy: -372.156 where: short stacking energy: -143.914 Base-Backbone interact. energy: 1.505 local terms energy: -141.051584 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -41.118 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: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -505.906188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.906188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.503737 (E_RNA) where: Base-Base interactions energy: -375.278 where: short stacking energy: -132.688 Base-Backbone interact. energy: 1.431 local terms energy: -133.688711 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -482.612683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.612683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.689802 (E_RNA) where: Base-Base interactions energy: -369.816 where: short stacking energy: -135.104 Base-Backbone interact. energy: 6.727 local terms energy: -124.601502 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -426.998914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.998914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.510622 (E_RNA) where: Base-Base interactions energy: -292.379 where: short stacking energy: -109.474 Base-Backbone interact. energy: 0.237 local terms energy: -139.367833 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -591.920212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.920212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.055920 (E_RNA) where: Base-Base interactions energy: -427.649 where: short stacking energy: -159.702 Base-Backbone interact. energy: 0.921 local terms energy: -165.785829 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -585.405613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.405613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.490240 (E_RNA) where: Base-Base interactions energy: -422.052 where: short stacking energy: -162.596 Base-Backbone interact. energy: -0.041 local terms energy: -163.396475 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -49.672 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: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -581.541494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.541494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.792322 (E_RNA) where: Base-Base interactions energy: -427.210 where: short stacking energy: -159.286 Base-Backbone interact. energy: -0.042 local terms energy: -154.540473 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -521.017782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.017782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.455192 (E_RNA) where: Base-Base interactions energy: -377.524 where: short stacking energy: -133.961 Base-Backbone interact. energy: 0.930 local terms energy: -146.551156 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -526.620568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.620568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.759676 (E_RNA) where: Base-Base interactions energy: -395.000 where: short stacking energy: -141.073 Base-Backbone interact. energy: 0.050 local terms energy: -133.157046 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -505.676565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.676565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.569952 (E_RNA) where: Base-Base interactions energy: -385.533 where: short stacking energy: -143.195 Base-Backbone interact. energy: -0.050 local terms energy: -123.987605 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -489.266136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.266136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.612079 (E_RNA) where: Base-Base interactions energy: -366.372 where: short stacking energy: -135.292 Base-Backbone interact. energy: -0.779 local terms energy: -125.461456 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -492.321883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.321883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.973156 (E_RNA) where: Base-Base interactions energy: -356.639 where: short stacking energy: -134.008 Base-Backbone interact. energy: 0.202 local terms energy: -138.536321 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -492.183642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.183642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.952521 (E_RNA) where: Base-Base interactions energy: -352.938 where: short stacking energy: -130.995 Base-Backbone interact. energy: -0.042 local terms energy: -140.788301 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -400.619763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.619763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.993466 (E_RNA) where: Base-Base interactions energy: -303.609 where: short stacking energy: -110.053 Base-Backbone interact. energy: 1.919 local terms energy: -103.303076 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -23.842 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -598.455642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.455642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.926037 (E_RNA) where: Base-Base interactions energy: -428.797 where: short stacking energy: -169.871 Base-Backbone interact. energy: -0.003 local terms energy: -170.126335 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -580.799552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.799552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.913635 (E_RNA) where: Base-Base interactions energy: -435.516 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.001 local terms energy: -145.749572 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -571.044029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.044029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.282512 (E_RNA) where: Base-Base interactions energy: -419.225 where: short stacking energy: -162.202 Base-Backbone interact. energy: -0.255 local terms energy: -151.802797 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -49.137 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: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -526.462833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.462833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.167876 (E_RNA) where: Base-Base interactions energy: -388.602 where: short stacking energy: -144.846 Base-Backbone interact. energy: -0.391 local terms energy: -138.174277 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -525.215807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.215807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.493939 (E_RNA) where: Base-Base interactions energy: -393.350 where: short stacking energy: -142.516 Base-Backbone interact. energy: 0.716 local terms energy: -134.860118 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -516.912439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.912439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.559704 (E_RNA) where: Base-Base interactions energy: -368.186 where: short stacking energy: -135.474 Base-Backbone interact. energy: -0.812 local terms energy: -149.562342 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -520.922149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.922149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.731331 (E_RNA) where: Base-Base interactions energy: -377.445 where: short stacking energy: -141.741 Base-Backbone interact. energy: -0.185 local terms energy: -144.101998 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -488.176018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.176018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.622348 (E_RNA) where: Base-Base interactions energy: -371.819 where: short stacking energy: -134.148 Base-Backbone interact. energy: 0.315 local terms energy: -121.118856 where: bonds (distance) C4'-P energy: -11.497 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -35.858 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -476.376090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.376090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.744450 (E_RNA) where: Base-Base interactions energy: -352.003 where: short stacking energy: -130.991 Base-Backbone interact. energy: 0.416 local terms energy: -133.157772 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 8.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -398.305426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.305426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.428744 (E_RNA) where: Base-Base interactions energy: -312.860 where: short stacking energy: -107.787 Base-Backbone interact. energy: 7.336 local terms energy: -98.904976 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -24.293 Dist. restrs. and SS energy: 6.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -592.603068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.603068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.120956 (E_RNA) where: Base-Base interactions energy: -429.579 where: short stacking energy: -159.988 Base-Backbone interact. energy: -0.008 local terms energy: -163.534379 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -583.085017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.085017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.486402 (E_RNA) where: Base-Base interactions energy: -425.083 where: short stacking energy: -162.171 Base-Backbone interact. energy: -0.001 local terms energy: -158.966787 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -587.620177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.620177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.691332 (E_RNA) where: Base-Base interactions energy: -433.411 where: short stacking energy: -167.082 Base-Backbone interact. energy: -0.282 local terms energy: -153.998496 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -48.053 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: 283 Temperature: 1.050000 Total energy: -514.838609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.838609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.282266 (E_RNA) where: Base-Base interactions energy: -381.853 where: short stacking energy: -150.105 Base-Backbone interact. energy: 0.344 local terms energy: -139.772563 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 6.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -515.198698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.198698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.776916 (E_RNA) where: Base-Base interactions energy: -380.625 where: short stacking energy: -136.606 Base-Backbone interact. energy: 1.332 local terms energy: -136.483808 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -37.294 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: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -528.910022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.910022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.185794 (E_RNA) where: Base-Base interactions energy: -394.638 where: short stacking energy: -144.102 Base-Backbone interact. energy: 0.396 local terms energy: -135.944003 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -40.838 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: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -517.959850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.959850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.546104 (E_RNA) where: Base-Base interactions energy: -384.205 where: short stacking energy: -145.676 Base-Backbone interact. energy: -0.397 local terms energy: -136.408362 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -488.582144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.582144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.854637 (E_RNA) where: Base-Base interactions energy: -350.445 where: short stacking energy: -120.622 Base-Backbone interact. energy: 1.139 local terms energy: -141.548675 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 2.272 (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: 283 Temperature: 1.300000 Total energy: -490.131026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.131026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.696742 (E_RNA) where: Base-Base interactions energy: -373.959 where: short stacking energy: -138.680 Base-Backbone interact. energy: -1.040 local terms energy: -116.697543 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -37.948 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: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -376.585707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.585707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.297502 (E_RNA) where: Base-Base interactions energy: -268.602 where: short stacking energy: -93.825 Base-Backbone interact. energy: 2.829 local terms energy: -115.524643 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -26.093 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -596.053985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.053985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.204379 (E_RNA) where: Base-Base interactions energy: -431.034 where: short stacking energy: -166.775 Base-Backbone interact. energy: -0.001 local terms energy: -165.170067 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -51.797 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: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -600.630206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.630206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.844971 (E_RNA) where: Base-Base interactions energy: -424.847 where: short stacking energy: -163.159 Base-Backbone interact. energy: -0.001 local terms energy: -175.997195 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -570.667291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.667291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.863319 (E_RNA) where: Base-Base interactions energy: -416.699 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.214 local terms energy: -153.950973 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -50.874 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: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -519.081844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.081844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.925356 (E_RNA) where: Base-Base interactions energy: -380.879 where: short stacking energy: -144.700 Base-Backbone interact. energy: 0.605 local terms energy: -143.858713 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.207 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -523.293189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.293189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.194120 (E_RNA) where: Base-Base interactions energy: -393.838 where: short stacking energy: -147.557 Base-Backbone interact. energy: -0.709 local terms energy: -130.647231 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -505.798692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.798692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.281499 (E_RNA) where: Base-Base interactions energy: -370.486 where: short stacking energy: -131.843 Base-Backbone interact. energy: -0.015 local terms energy: -136.780797 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -485.513759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.513759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.696633 (E_RNA) where: Base-Base interactions energy: -353.294 where: short stacking energy: -131.930 Base-Backbone interact. energy: 0.936 local terms energy: -138.337842 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -38.045 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: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -514.871151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.871151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.507594 (E_RNA) where: Base-Base interactions energy: -373.558 where: short stacking energy: -136.312 Base-Backbone interact. energy: -0.861 local terms energy: -142.088551 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -469.599546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.599546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.515661 (E_RNA) where: Base-Base interactions energy: -346.705 where: short stacking energy: -114.209 Base-Backbone interact. energy: 0.455 local terms energy: -126.529983 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -358.183353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.183353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.131315 (E_RNA) where: Base-Base interactions energy: -259.029 where: short stacking energy: -91.035 Base-Backbone interact. energy: 4.408 local terms energy: -118.510171 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 14.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -592.528495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.528495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.750618 (E_RNA) where: Base-Base interactions energy: -425.372 where: short stacking energy: -169.498 Base-Backbone interact. energy: -0.012 local terms energy: -167.366740 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -600.879030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.879030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.117099 (E_RNA) where: Base-Base interactions energy: -426.247 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.085 local terms energy: -174.785462 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -53.588 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -573.825569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.825569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.342387 (E_RNA) where: Base-Base interactions energy: -421.491 where: short stacking energy: -158.862 Base-Backbone interact. energy: -0.328 local terms energy: -152.523751 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -49.315 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: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -536.800025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.800025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.438074 (E_RNA) where: Base-Base interactions energy: -395.487 where: short stacking energy: -148.792 Base-Backbone interact. energy: 0.183 local terms energy: -142.133579 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -39.441 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: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -514.543238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.543238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.531263 (E_RNA) where: Base-Base interactions energy: -377.643 where: short stacking energy: -141.242 Base-Backbone interact. energy: 1.268 local terms energy: -143.156633 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -515.724602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.724602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.051457 (E_RNA) where: Base-Base interactions energy: -379.708 where: short stacking energy: -133.371 Base-Backbone interact. energy: -0.055 local terms energy: -137.288930 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -40.686 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: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -483.965520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.965520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.908670 (E_RNA) where: Base-Base interactions energy: -361.039 where: short stacking energy: -134.793 Base-Backbone interact. energy: -0.908 local terms energy: -127.962551 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -490.841351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.841351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.804897 (E_RNA) where: Base-Base interactions energy: -354.724 where: short stacking energy: -128.925 Base-Backbone interact. energy: -0.601 local terms energy: -140.479849 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -465.837133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.837133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.364378 (E_RNA) where: Base-Base interactions energy: -356.870 where: short stacking energy: -136.735 Base-Backbone interact. energy: -0.236 local terms energy: -112.618658 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.360 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -390.374741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.374741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.239267 (E_RNA) where: Base-Base interactions energy: -296.204 where: short stacking energy: -102.417 Base-Backbone interact. energy: 1.128 local terms energy: -103.162570 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -23.393 Dist. restrs. and SS energy: 7.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -594.371723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.371723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.434422 (E_RNA) where: Base-Base interactions energy: -432.202 where: short stacking energy: -164.091 Base-Backbone interact. energy: -0.002 local terms energy: -162.230767 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -586.111675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.111675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.309187 (E_RNA) where: Base-Base interactions energy: -424.818 where: short stacking energy: -168.120 Base-Backbone interact. energy: -0.313 local terms energy: -161.177778 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -583.793470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.793470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.023925 (E_RNA) where: Base-Base interactions energy: -423.245 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.001 local terms energy: -161.074547 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -529.233721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.233721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.628723 (E_RNA) where: Base-Base interactions energy: -391.187 where: short stacking energy: -148.772 Base-Backbone interact. energy: 0.069 local terms energy: -138.509938 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -510.470966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.470966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.840756 (E_RNA) where: Base-Base interactions energy: -375.086 where: short stacking energy: -137.651 Base-Backbone interact. energy: 1.029 local terms energy: -140.783567 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -500.404649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.404649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.709981 (E_RNA) where: Base-Base interactions energy: -359.543 where: short stacking energy: -133.185 Base-Backbone interact. energy: 0.209 local terms energy: -145.376087 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -501.253795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.253795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.577677 (E_RNA) where: Base-Base interactions energy: -373.216 where: short stacking energy: -137.152 Base-Backbone interact. energy: -1.566 local terms energy: -127.795372 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -494.373802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.373802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.350388 (E_RNA) where: Base-Base interactions energy: -360.223 where: short stacking energy: -128.728 Base-Backbone interact. energy: 1.023 local terms energy: -137.372625 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -473.311532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.311532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.971200 (E_RNA) where: Base-Base interactions energy: -363.107 where: short stacking energy: -130.796 Base-Backbone interact. energy: -0.089 local terms energy: -110.775163 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -33.023 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -401.796617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.796617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.704644 (E_RNA) where: Base-Base interactions energy: -297.485 where: short stacking energy: -101.328 Base-Backbone interact. energy: 2.713 local terms energy: -112.932485 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -24.772 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -598.692301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.692301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.942013 (E_RNA) where: Base-Base interactions energy: -434.627 where: short stacking energy: -168.977 Base-Backbone interact. energy: -0.001 local terms energy: -165.913423 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -598.000561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.000561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.313781 (E_RNA) where: Base-Base interactions energy: -430.036 where: short stacking energy: -166.214 Base-Backbone interact. energy: -0.002 local terms energy: -168.508537 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -574.481625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.481625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.775445 (E_RNA) where: Base-Base interactions energy: -421.661 where: short stacking energy: -161.589 Base-Backbone interact. energy: -0.001 local terms energy: -153.114184 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -520.557579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.557579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.982321 (E_RNA) where: Base-Base interactions energy: -378.252 where: short stacking energy: -133.249 Base-Backbone interact. energy: -0.300 local terms energy: -143.429599 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -517.308798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.308798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.643637 (E_RNA) where: Base-Base interactions energy: -383.239 where: short stacking energy: -139.233 Base-Backbone interact. energy: 3.037 local terms energy: -139.441577 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -37.595 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: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -508.497888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.497888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.556236 (E_RNA) where: Base-Base interactions energy: -380.231 where: short stacking energy: -137.332 Base-Backbone interact. energy: 1.480 local terms energy: -132.806018 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -501.467883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.467883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.974264 (E_RNA) where: Base-Base interactions energy: -353.941 where: short stacking energy: -132.662 Base-Backbone interact. energy: 0.752 local terms energy: -152.785630 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 4.506 (S_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: 287 Temperature: 1.250000 Total energy: -512.168249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.168249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.867970 (E_RNA) where: Base-Base interactions energy: -384.413 where: short stacking energy: -142.264 Base-Backbone interact. energy: 1.061 local terms energy: -130.516012 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -494.584280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.584280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.497789 (E_RNA) where: Base-Base interactions energy: -359.030 where: short stacking energy: -126.701 Base-Backbone interact. energy: 1.258 local terms energy: -138.725725 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -392.837378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.837378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.249779 (E_RNA) where: Base-Base interactions energy: -294.453 where: short stacking energy: -111.380 Base-Backbone interact. energy: 0.948 local terms energy: -107.745047 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -8.896 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -24.185 Dist. restrs. and SS energy: 8.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -588.179663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.179663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.482111 (E_RNA) where: Base-Base interactions energy: -431.680 where: short stacking energy: -164.801 Base-Backbone interact. energy: -0.002 local terms energy: -158.562881 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.762 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -590.664671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.664671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.785475 (E_RNA) where: Base-Base interactions energy: -429.347 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.008 local terms energy: -162.963665 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -579.434209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.434209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.806015 (E_RNA) where: Base-Base interactions energy: -420.548 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.005 local terms energy: -159.253168 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -520.111983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.111983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.327325 (E_RNA) where: Base-Base interactions energy: -369.579 where: short stacking energy: -140.951 Base-Backbone interact. energy: -0.190 local terms energy: -153.677258 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -508.258067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.258067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.663048 (E_RNA) where: Base-Base interactions energy: -371.350 where: short stacking energy: -126.519 Base-Backbone interact. energy: 2.123 local terms energy: -140.436956 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -37.120 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: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -512.039908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.039908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.874149 (E_RNA) where: Base-Base interactions energy: -380.421 where: short stacking energy: -140.574 Base-Backbone interact. energy: -0.131 local terms energy: -133.321895 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -509.242713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.242713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.314060 (E_RNA) where: Base-Base interactions energy: -377.887 where: short stacking energy: -137.568 Base-Backbone interact. energy: -0.772 local terms energy: -135.655393 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -492.168687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.168687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.070669 (E_RNA) where: Base-Base interactions energy: -364.162 where: short stacking energy: -136.955 Base-Backbone interact. energy: 0.306 local terms energy: -133.214626 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 4.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -495.547010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.547010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.692530 (E_RNA) where: Base-Base interactions energy: -367.729 where: short stacking energy: -134.230 Base-Backbone interact. energy: -0.541 local terms energy: -131.845797 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -420.866571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.866571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.428283 (E_RNA) where: Base-Base interactions energy: -326.112 where: short stacking energy: -119.840 Base-Backbone interact. energy: 0.441 local terms energy: -101.757410 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -25.846 Dist. restrs. and SS energy: 6.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -588.988860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.988860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.405534 (E_RNA) where: Base-Base interactions energy: -433.740 where: short stacking energy: -169.930 Base-Backbone interact. energy: -0.000 local terms energy: -157.770163 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -586.289693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.289693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.641641 (E_RNA) where: Base-Base interactions energy: -426.986 where: short stacking energy: -166.851 Base-Backbone interact. energy: -0.002 local terms energy: -159.653697 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -582.080841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.080841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.405495 (E_RNA) where: Base-Base interactions energy: -418.404 where: short stacking energy: -161.956 Base-Backbone interact. energy: -0.414 local terms energy: -166.186444 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.599 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -511.189425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.189425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.277553 (E_RNA) where: Base-Base interactions energy: -370.859 where: short stacking energy: -135.146 Base-Backbone interact. energy: 0.792 local terms energy: -142.210458 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -34.001 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -514.337371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.337371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.498900 (E_RNA) where: Base-Base interactions energy: -378.394 where: short stacking energy: -144.329 Base-Backbone interact. energy: 2.587 local terms energy: -139.691412 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -34.687 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: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -521.839271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.839271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.418264 (E_RNA) where: Base-Base interactions energy: -386.441 where: short stacking energy: -146.280 Base-Backbone interact. energy: 1.192 local terms energy: -140.168699 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 3.579 (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: 289 Temperature: 1.200000 Total energy: -503.915336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.915336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.805506 (E_RNA) where: Base-Base interactions energy: -367.130 where: short stacking energy: -139.284 Base-Backbone interact. energy: 1.268 local terms energy: -139.943217 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -502.388755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.388755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.497599 (E_RNA) where: Base-Base interactions energy: -373.703 where: short stacking energy: -128.946 Base-Backbone interact. energy: -1.541 local terms energy: -128.253302 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -487.520746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.520746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.669403 (E_RNA) where: Base-Base interactions energy: -354.645 where: short stacking energy: -128.272 Base-Backbone interact. energy: 2.361 local terms energy: -138.385622 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -378.355374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.355374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.773321 (E_RNA) where: Base-Base interactions energy: -288.376 where: short stacking energy: -97.792 Base-Backbone interact. energy: 8.754 local terms energy: -105.151277 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -27.013 Dist. restrs. and SS energy: 6.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -591.328972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.328972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.804793 (E_RNA) where: Base-Base interactions energy: -432.973 where: short stacking energy: -165.991 Base-Backbone interact. energy: -0.239 local terms energy: -159.885047 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -598.036633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.036633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.072615 (E_RNA) where: Base-Base interactions energy: -435.825 where: short stacking energy: -168.892 Base-Backbone interact. energy: -0.050 local terms energy: -162.198306 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -593.054782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.054782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.079247 (E_RNA) where: Base-Base interactions energy: -425.994 where: short stacking energy: -163.647 Base-Backbone interact. energy: -0.043 local terms energy: -167.850946 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -525.170865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.170865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.685407 (E_RNA) where: Base-Base interactions energy: -393.985 where: short stacking energy: -145.597 Base-Backbone interact. energy: -0.351 local terms energy: -131.349613 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -512.174452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.174452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.262492 (E_RNA) where: Base-Base interactions energy: -386.989 where: short stacking energy: -143.090 Base-Backbone interact. energy: -1.103 local terms energy: -125.170468 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -511.218227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.218227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.034194 (E_RNA) where: Base-Base interactions energy: -375.865 where: short stacking energy: -138.532 Base-Backbone interact. energy: 0.022 local terms energy: -137.191397 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -511.652059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.652059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.948177 (E_RNA) where: Base-Base interactions energy: -385.395 where: short stacking energy: -137.215 Base-Backbone interact. energy: -0.611 local terms energy: -128.942048 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 3.296 (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: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -486.908942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.908942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.448082 (E_RNA) where: Base-Base interactions energy: -361.889 where: short stacking energy: -141.968 Base-Backbone interact. energy: -0.420 local terms energy: -127.139486 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -39.133 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: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -471.515418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.515418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.615852 (E_RNA) where: Base-Base interactions energy: -345.753 where: short stacking energy: -135.542 Base-Backbone interact. energy: 0.271 local terms energy: -132.213857 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.080 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -394.770587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.770587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.394352 (E_RNA) where: Base-Base interactions energy: -295.604 where: short stacking energy: -109.036 Base-Backbone interact. energy: -0.546 local terms energy: -104.245001 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -22.408 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -607.647804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.647804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.260961 (E_RNA) where: Base-Base interactions energy: -436.275 where: short stacking energy: -164.907 Base-Backbone interact. energy: -0.004 local terms energy: -171.981596 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -50.597 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: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -593.031920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.031920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.432598 (E_RNA) where: Base-Base interactions energy: -424.542 where: short stacking energy: -166.747 Base-Backbone interact. energy: -0.001 local terms energy: -169.235143 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -586.168388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.168388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.452418 (E_RNA) where: Base-Base interactions energy: -419.631 where: short stacking energy: -160.057 Base-Backbone interact. energy: 0.966 local terms energy: -167.787293 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -51.038 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: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -524.777044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.777044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.244245 (E_RNA) where: Base-Base interactions energy: -379.752 where: short stacking energy: -143.583 Base-Backbone interact. energy: -1.043 local terms energy: -144.448640 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -509.959741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.959741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.635439 (E_RNA) where: Base-Base interactions energy: -378.088 where: short stacking energy: -138.171 Base-Backbone interact. energy: 0.096 local terms energy: -134.643028 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -509.097606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.097606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.167964 (E_RNA) where: Base-Base interactions energy: -373.605 where: short stacking energy: -138.416 Base-Backbone interact. energy: -0.570 local terms energy: -135.992340 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -505.984423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.984423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.477711 (E_RNA) where: Base-Base interactions energy: -379.041 where: short stacking energy: -142.674 Base-Backbone interact. energy: 4.180 local terms energy: -133.616851 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -505.583588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.583588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.110559 (E_RNA) where: Base-Base interactions energy: -380.146 where: short stacking energy: -141.011 Base-Backbone interact. energy: 0.992 local terms energy: -128.956522 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -480.745153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.745153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.062859 (E_RNA) where: Base-Base interactions energy: -354.975 where: short stacking energy: -133.408 Base-Backbone interact. energy: 4.057 local terms energy: -132.984330 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.839 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -381.307579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.307579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.458725 (E_RNA) where: Base-Base interactions energy: -277.678 where: short stacking energy: -95.837 Base-Backbone interact. energy: 0.531 local terms energy: -108.311964 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -25.443 Dist. restrs. and SS energy: 4.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -595.447150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.447150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.911365 (E_RNA) where: Base-Base interactions energy: -436.924 where: short stacking energy: -169.129 Base-Backbone interact. energy: -0.001 local terms energy: -159.092691 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.464 (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: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -593.129711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.129711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.329999 (E_RNA) where: Base-Base interactions energy: -430.861 where: short stacking energy: -167.587 Base-Backbone interact. energy: -0.006 local terms energy: -162.851429 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -575.414763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.414763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.803809 (E_RNA) where: Base-Base interactions energy: -416.417 where: short stacking energy: -162.615 Base-Backbone interact. energy: -0.254 local terms energy: -159.132309 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -518.415183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.415183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.088002 (E_RNA) where: Base-Base interactions energy: -387.338 where: short stacking energy: -143.736 Base-Backbone interact. energy: -1.821 local terms energy: -134.929032 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 5.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -515.982537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.982537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.700220 (E_RNA) where: Base-Base interactions energy: -369.968 where: short stacking energy: -141.526 Base-Backbone interact. energy: 5.549 local terms energy: -154.280898 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -42.943 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -514.886622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.886622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.631567 (E_RNA) where: Base-Base interactions energy: -384.898 where: short stacking energy: -135.598 Base-Backbone interact. energy: -1.461 local terms energy: -129.271918 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -508.449997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.449997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.289509 (E_RNA) where: Base-Base interactions energy: -378.803 where: short stacking energy: -142.347 Base-Backbone interact. energy: 0.502 local terms energy: -132.988798 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 2.840 (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: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -488.037826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.037826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.887951 (E_RNA) where: Base-Base interactions energy: -360.372 where: short stacking energy: -132.746 Base-Backbone interact. energy: -0.316 local terms energy: -132.237150 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.037 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -489.996212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.996212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.352000 (E_RNA) where: Base-Base interactions energy: -361.036 where: short stacking energy: -126.145 Base-Backbone interact. energy: -0.405 local terms energy: -129.910696 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -387.895150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.895150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.978664 (E_RNA) where: Base-Base interactions energy: -298.506 where: short stacking energy: -103.213 Base-Backbone interact. energy: -0.778 local terms energy: -92.695237 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -24.153 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -595.492079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.492079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.941822 (E_RNA) where: Base-Base interactions energy: -444.627 where: short stacking energy: -171.982 Base-Backbone interact. energy: -0.123 local terms energy: -151.191075 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -597.986475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.986475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.182045 (E_RNA) where: Base-Base interactions energy: -442.530 where: short stacking energy: -172.243 Base-Backbone interact. energy: -0.000 local terms energy: -156.260655 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -581.654353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.654353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.275004 (E_RNA) where: Base-Base interactions energy: -415.166 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.043 local terms energy: -167.066593 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -53.085 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: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -523.156829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.156829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.186149 (E_RNA) where: Base-Base interactions energy: -383.091 where: short stacking energy: -138.770 Base-Backbone interact. energy: 1.040 local terms energy: -144.134911 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -509.488402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.488402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.053657 (E_RNA) where: Base-Base interactions energy: -375.169 where: short stacking energy: -143.394 Base-Backbone interact. energy: 0.062 local terms energy: -138.947019 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -38.543 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: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -520.733564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.733564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.298749 (E_RNA) where: Base-Base interactions energy: -380.424 where: short stacking energy: -139.115 Base-Backbone interact. energy: 0.466 local terms energy: -142.340745 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -491.660807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.660807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.135893 (E_RNA) where: Base-Base interactions energy: -368.649 where: short stacking energy: -133.494 Base-Backbone interact. energy: -0.066 local terms energy: -128.420053 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 5.475 (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: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -499.699608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.699608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.192440 (E_RNA) where: Base-Base interactions energy: -372.193 where: short stacking energy: -136.412 Base-Backbone interact. energy: 0.384 local terms energy: -129.384208 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 1.493 (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: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -465.344326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.344326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.256338 (E_RNA) where: Base-Base interactions energy: -342.198 where: short stacking energy: -118.686 Base-Backbone interact. energy: 3.801 local terms energy: -130.679625 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -377.504754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.504754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.811876 (E_RNA) where: Base-Base interactions energy: -282.382 where: short stacking energy: -98.405 Base-Backbone interact. energy: 2.456 local terms energy: -105.886607 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: -26.729 Dist. restrs. and SS energy: 8.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -590.702076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.702076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.394437 (E_RNA) where: Base-Base interactions energy: -426.989 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.131 local terms energy: -164.273831 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -48.316 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: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -586.770821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.770821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.933757 (E_RNA) where: Base-Base interactions energy: -426.529 where: short stacking energy: -162.970 Base-Backbone interact. energy: -0.127 local terms energy: -160.277087 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -50.970 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: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -584.096129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.096129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.652763 (E_RNA) where: Base-Base interactions energy: -424.332 where: short stacking energy: -165.359 Base-Backbone interact. energy: -0.001 local terms energy: -160.319126 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -536.699543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.699543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.152748 (E_RNA) where: Base-Base interactions energy: -388.131 where: short stacking energy: -145.472 Base-Backbone interact. energy: -1.230 local terms energy: -154.015281 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.224 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -526.521408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.521408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.816249 (E_RNA) where: Base-Base interactions energy: -380.601 where: short stacking energy: -137.147 Base-Backbone interact. energy: 3.312 local terms energy: -151.527305 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -33.234 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -509.446691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.446691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.563613 (E_RNA) where: Base-Base interactions energy: -373.379 where: short stacking energy: -125.705 Base-Backbone interact. energy: 0.188 local terms energy: -139.373006 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -498.498745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.498745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.379423 (E_RNA) where: Base-Base interactions energy: -360.168 where: short stacking energy: -136.981 Base-Backbone interact. energy: -1.305 local terms energy: -140.906169 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -37.170 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: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -485.845676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.845676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.773990 (E_RNA) where: Base-Base interactions energy: -349.860 where: short stacking energy: -128.126 Base-Backbone interact. energy: -0.300 local terms energy: -137.614418 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -468.640409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.640409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.527848 (E_RNA) where: Base-Base interactions energy: -351.971 where: short stacking energy: -132.174 Base-Backbone interact. energy: 3.030 local terms energy: -121.772200 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -398.180207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.180207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.283020 (E_RNA) where: Base-Base interactions energy: -297.058 where: short stacking energy: -89.994 Base-Backbone interact. energy: 1.081 local terms energy: -108.306094 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -24.888 Dist. restrs. and SS energy: 6.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -598.079434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.079434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.306286 (E_RNA) where: Base-Base interactions energy: -429.456 where: short stacking energy: -169.015 Base-Backbone interact. energy: -0.008 local terms energy: -168.842016 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -51.395 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: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -592.728609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.728609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.897578 (E_RNA) where: Base-Base interactions energy: -430.134 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.001 local terms energy: -162.762815 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -577.754144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.754144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.153904 (E_RNA) where: Base-Base interactions energy: -418.145 where: short stacking energy: -159.698 Base-Backbone interact. energy: -0.002 local terms energy: -160.007507 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -531.759117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.759117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.907171 (E_RNA) where: Base-Base interactions energy: -383.963 where: short stacking energy: -140.884 Base-Backbone interact. energy: 1.426 local terms energy: -150.998537 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -520.975007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.975007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.610214 (E_RNA) where: Base-Base interactions energy: -387.797 where: short stacking energy: -146.372 Base-Backbone interact. energy: -0.235 local terms energy: -134.577407 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -36.960 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: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -507.198865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.198865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.848039 (E_RNA) where: Base-Base interactions energy: -365.743 where: short stacking energy: -142.072 Base-Backbone interact. energy: -0.795 local terms energy: -142.310645 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -39.718 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: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -505.874213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.874213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.179550 (E_RNA) where: Base-Base interactions energy: -375.351 where: short stacking energy: -133.784 Base-Backbone interact. energy: -0.143 local terms energy: -132.685560 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -480.207743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.207743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.089346 (E_RNA) where: Base-Base interactions energy: -362.178 where: short stacking energy: -134.282 Base-Backbone interact. energy: 5.929 local terms energy: -133.456444 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 5.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.617 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -471.527749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.527749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.226788 (E_RNA) where: Base-Base interactions energy: -356.731 where: short stacking energy: -135.932 Base-Backbone interact. energy: -0.271 local terms energy: -115.225047 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -15.267 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -412.707071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.707071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.006793 (E_RNA) where: Base-Base interactions energy: -308.850 where: short stacking energy: -109.669 Base-Backbone interact. energy: 3.071 local terms energy: -112.227352 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -24.700 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: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -597.571550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.571550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.049762 (E_RNA) where: Base-Base interactions energy: -431.854 where: short stacking energy: -171.001 Base-Backbone interact. energy: -0.009 local terms energy: -166.187114 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -590.154477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.154477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.249379 (E_RNA) where: Base-Base interactions energy: -430.629 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.020 local terms energy: -159.600129 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -582.451111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.451111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.607391 (E_RNA) where: Base-Base interactions energy: -425.690 where: short stacking energy: -161.382 Base-Backbone interact. energy: -0.002 local terms energy: -156.916015 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -532.317603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.317603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.786059 (E_RNA) where: Base-Base interactions energy: -398.807 where: short stacking energy: -151.276 Base-Backbone interact. energy: 2.528 local terms energy: -137.209115 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -526.834702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.834702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.708840 (E_RNA) where: Base-Base interactions energy: -382.736 where: short stacking energy: -146.593 Base-Backbone interact. energy: -0.302 local terms energy: -145.670270 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -514.493815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.493815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.324825 (E_RNA) where: Base-Base interactions energy: -383.799 where: short stacking energy: -135.099 Base-Backbone interact. energy: -0.631 local terms energy: -132.894319 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -512.474599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.474599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.386866 (E_RNA) where: Base-Base interactions energy: -376.492 where: short stacking energy: -137.788 Base-Backbone interact. energy: 0.897 local terms energy: -137.792699 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -498.961723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.961723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.248301 (E_RNA) where: Base-Base interactions energy: -374.530 where: short stacking energy: -137.690 Base-Backbone interact. energy: -1.094 local terms energy: -123.756221 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -512.172744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.172744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.075564 (E_RNA) where: Base-Base interactions energy: -375.389 where: short stacking energy: -133.612 Base-Backbone interact. energy: -0.179 local terms energy: -137.507545 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -399.864332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.864332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.166563 (E_RNA) where: Base-Base interactions energy: -293.971 where: short stacking energy: -92.008 Base-Backbone interact. energy: 0.924 local terms energy: -114.119346 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -25.356 Dist. restrs. and SS energy: 7.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -597.789151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.789151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.426705 (E_RNA) where: Base-Base interactions energy: -426.520 where: short stacking energy: -161.487 Base-Backbone interact. energy: -0.043 local terms energy: -171.864223 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -51.863 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: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -586.375842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.375842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.718711 (E_RNA) where: Base-Base interactions energy: -423.014 where: short stacking energy: -161.181 Base-Backbone interact. energy: -0.124 local terms energy: -163.581067 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -49.507 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: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -587.190287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.190287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.611204 (E_RNA) where: Base-Base interactions energy: -415.873 where: short stacking energy: -158.419 Base-Backbone interact. energy: -0.003 local terms energy: -171.735448 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -51.567 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: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -529.897547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.897547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.744078 (E_RNA) where: Base-Base interactions energy: -401.376 where: short stacking energy: -151.055 Base-Backbone interact. energy: 1.019 local terms energy: -130.805805 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -532.005343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.005343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.106897 (E_RNA) where: Base-Base interactions energy: -386.683 where: short stacking energy: -145.228 Base-Backbone interact. energy: 2.041 local terms energy: -151.464832 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -507.161613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.161613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.056455 (E_RNA) where: Base-Base interactions energy: -367.304 where: short stacking energy: -132.751 Base-Backbone interact. energy: 1.862 local terms energy: -142.614418 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -510.197110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.197110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.083103 (E_RNA) where: Base-Base interactions energy: -368.110 where: short stacking energy: -135.775 Base-Backbone interact. energy: 0.293 local terms energy: -144.265814 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -39.666 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: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -489.066292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.066292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.837494 (E_RNA) where: Base-Base interactions energy: -365.210 where: short stacking energy: -138.173 Base-Backbone interact. energy: 2.534 local terms energy: -127.161689 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -37.302 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: 297 Temperature: 1.300000 Total energy: -484.865930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.865930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.349164 (E_RNA) where: Base-Base interactions energy: -357.708 where: short stacking energy: -139.801 Base-Backbone interact. energy: 2.416 local terms energy: -132.225054 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -405.617769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.617769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.529049 (E_RNA) where: Base-Base interactions energy: -289.654 where: short stacking energy: -93.616 Base-Backbone interact. energy: 3.208 local terms energy: -124.082998 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -26.496 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -602.625657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.625657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.226810 (E_RNA) where: Base-Base interactions energy: -430.041 where: short stacking energy: -167.620 Base-Backbone interact. energy: -0.008 local terms energy: -173.178324 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -52.585 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: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -585.326102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.326102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.522341 (E_RNA) where: Base-Base interactions energy: -423.312 where: short stacking energy: -160.470 Base-Backbone interact. energy: -0.000 local terms energy: -162.210236 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -51.399 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: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -588.411034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.411034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.576298 (E_RNA) where: Base-Base interactions energy: -422.319 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.002 local terms energy: -167.158365 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -542.429504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.429504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.026716 (E_RNA) where: Base-Base interactions energy: -404.552 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.855 local terms energy: -137.620102 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -38.419 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -508.224180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.224180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.049720 (E_RNA) where: Base-Base interactions energy: -379.468 where: short stacking energy: -137.471 Base-Backbone interact. energy: 0.291 local terms energy: -131.871980 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -508.625452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.625452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.341445 (E_RNA) where: Base-Base interactions energy: -378.439 where: short stacking energy: -131.628 Base-Backbone interact. energy: 1.248 local terms energy: -133.149599 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -498.629828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.629828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.315968 (E_RNA) where: Base-Base interactions energy: -370.350 where: short stacking energy: -133.880 Base-Backbone interact. energy: 0.429 local terms energy: -131.395141 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -495.410682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.410682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.028426 (E_RNA) where: Base-Base interactions energy: -381.606 where: short stacking energy: -141.345 Base-Backbone interact. energy: 8.422 local terms energy: -124.844388 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -36.453 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -485.055370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.055370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.717794 (E_RNA) where: Base-Base interactions energy: -373.599 where: short stacking energy: -137.043 Base-Backbone interact. energy: 0.679 local terms energy: -113.642027 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -375.396685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.396685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.834845 (E_RNA) where: Base-Base interactions energy: -281.582 where: short stacking energy: -97.811 Base-Backbone interact. energy: 12.987 local terms energy: -113.240050 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -27.353 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -593.060278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.060278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.284337 (E_RNA) where: Base-Base interactions energy: -436.117 where: short stacking energy: -169.783 Base-Backbone interact. energy: -0.238 local terms energy: -157.026761 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.224 (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: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -592.732217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.732217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.964368 (E_RNA) where: Base-Base interactions energy: -434.173 where: short stacking energy: -173.262 Base-Backbone interact. energy: -0.003 local terms energy: -159.418755 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -587.510393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.510393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.019195 (E_RNA) where: Base-Base interactions energy: -418.495 where: short stacking energy: -157.288 Base-Backbone interact. energy: -0.122 local terms energy: -169.402028 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -48.537 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: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -532.328172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.328172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.633435 (E_RNA) where: Base-Base interactions energy: -399.565 where: short stacking energy: -144.539 Base-Backbone interact. energy: 1.364 local terms energy: -135.089619 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -517.954300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.954300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.462706 (E_RNA) where: Base-Base interactions energy: -376.410 where: short stacking energy: -129.133 Base-Backbone interact. energy: 4.410 local terms energy: -146.462636 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -515.152473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.152473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.887486 (E_RNA) where: Base-Base interactions energy: -379.114 where: short stacking energy: -138.906 Base-Backbone interact. energy: 1.204 local terms energy: -139.976952 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -499.143970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.143970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.471340 (E_RNA) where: Base-Base interactions energy: -354.958 where: short stacking energy: -129.749 Base-Backbone interact. energy: 3.126 local terms energy: -148.638780 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -38.610 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: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -502.041091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.041091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.404217 (E_RNA) where: Base-Base interactions energy: -381.567 where: short stacking energy: -138.535 Base-Backbone interact. energy: 3.719 local terms energy: -125.912046 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -489.686367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.686367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.240970 (E_RNA) where: Base-Base interactions energy: -354.243 where: short stacking energy: -135.689 Base-Backbone interact. energy: -0.373 local terms energy: -138.624570 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -366.353301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.353301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.012427 (E_RNA) where: Base-Base interactions energy: -278.032 where: short stacking energy: -92.881 Base-Backbone interact. energy: -1.263 local terms energy: -97.717518 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 10.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -593.120729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.120729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.314142 (E_RNA) where: Base-Base interactions energy: -431.004 where: short stacking energy: -169.432 Base-Backbone interact. energy: -0.002 local terms energy: -162.771162 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -592.731203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.731203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.363357 (E_RNA) where: Base-Base interactions energy: -428.614 where: short stacking energy: -169.317 Base-Backbone interact. energy: -0.219 local terms energy: -164.530482 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -537.785860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.785860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.928031 (E_RNA) where: Base-Base interactions energy: -406.467 where: short stacking energy: -155.926 Base-Backbone interact. energy: -0.458 local terms energy: -132.699999 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -581.913179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.913179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.543861 (E_RNA) where: Base-Base interactions energy: -417.134 where: short stacking energy: -157.124 Base-Backbone interact. energy: -0.630 local terms energy: -164.779190 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -52.532 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: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -540.500852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.500852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.027736 (E_RNA) where: Base-Base interactions energy: -393.236 where: short stacking energy: -140.368 Base-Backbone interact. energy: -0.917 local terms energy: -146.874629 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -524.735206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.735206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.938734 (E_RNA) where: Base-Base interactions energy: -388.815 where: short stacking energy: -142.777 Base-Backbone interact. energy: 0.104 local terms energy: -136.256031 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -510.240222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.240222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.093330 (E_RNA) where: Base-Base interactions energy: -375.769 where: short stacking energy: -136.594 Base-Backbone interact. energy: -1.085 local terms energy: -134.239085 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -494.661239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.661239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.551483 (E_RNA) where: Base-Base interactions energy: -366.617 where: short stacking energy: -136.008 Base-Backbone interact. energy: -0.681 local terms energy: -129.593018 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -489.390975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.390975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.651977 (E_RNA) where: Base-Base interactions energy: -374.361 where: short stacking energy: -135.448 Base-Backbone interact. energy: 3.530 local terms energy: -124.431271 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.610 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -382.208067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.208067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.988095 (E_RNA) where: Base-Base interactions energy: -280.151 where: short stacking energy: -100.237 Base-Backbone interact. energy: 0.239 local terms energy: -106.076143 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -23.564 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -596.689576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.689576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.867421 (E_RNA) where: Base-Base interactions energy: -432.770 where: short stacking energy: -165.891 Base-Backbone interact. energy: -0.002 local terms energy: -164.517896 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -589.055117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.055117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.292693 (E_RNA) where: Base-Base interactions energy: -430.520 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.001 local terms energy: -158.771897 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -50.092 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: 301 Temperature: 1.000000 Total energy: -542.660012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.660012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.382751 (E_RNA) where: Base-Base interactions energy: -395.044 where: short stacking energy: -142.883 Base-Backbone interact. energy: -0.312 local terms energy: -152.027388 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -39.993 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: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -574.290379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.290379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.598132 (E_RNA) where: Base-Base interactions energy: -420.639 where: short stacking energy: -159.105 Base-Backbone interact. energy: -0.600 local terms energy: -154.236500 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -524.814128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.814128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.028667 (E_RNA) where: Base-Base interactions energy: -387.703 where: short stacking energy: -141.534 Base-Backbone interact. energy: -0.081 local terms energy: -137.244675 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -37.595 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: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -507.047222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.047222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.778377 (E_RNA) where: Base-Base interactions energy: -375.540 where: short stacking energy: -133.020 Base-Backbone interact. energy: -0.083 local terms energy: -133.154986 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -501.676084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.676084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.172357 (E_RNA) where: Base-Base interactions energy: -359.706 where: short stacking energy: -137.023 Base-Backbone interact. energy: 1.022 local terms energy: -145.488381 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -490.451637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.451637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.555262 (E_RNA) where: Base-Base interactions energy: -360.816 where: short stacking energy: -129.110 Base-Backbone interact. energy: 0.550 local terms energy: -133.289069 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -491.438250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.438250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.798449 (E_RNA) where: Base-Base interactions energy: -373.558 where: short stacking energy: -137.390 Base-Backbone interact. energy: 1.747 local terms energy: -122.185789 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -8.509 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -376.647966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.647966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.179608 (E_RNA) where: Base-Base interactions energy: -289.643 where: short stacking energy: -97.061 Base-Backbone interact. energy: 0.061 local terms energy: -98.596837 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -21.168 Dist. restrs. and SS energy: 11.532 (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: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -592.320981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.320981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.717441 (E_RNA) where: Base-Base interactions energy: -426.153 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.165 local terms energy: -166.399034 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -598.648547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.648547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.969337 (E_RNA) where: Base-Base interactions energy: -423.531 where: short stacking energy: -170.908 Base-Backbone interact. energy: -0.001 local terms energy: -175.436550 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -582.173945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.173945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.971647 (E_RNA) where: Base-Base interactions energy: -417.655 where: short stacking energy: -160.942 Base-Backbone interact. energy: 0.378 local terms energy: -166.229237 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -535.795176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.795176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.009081 (E_RNA) where: Base-Base interactions energy: -387.336 where: short stacking energy: -137.025 Base-Backbone interact. energy: 0.186 local terms energy: -148.890956 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -517.585205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.585205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.174009 (E_RNA) where: Base-Base interactions energy: -386.432 where: short stacking energy: -139.238 Base-Backbone interact. energy: -0.237 local terms energy: -131.505080 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -512.476778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.476778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.715832 (E_RNA) where: Base-Base interactions energy: -384.600 where: short stacking energy: -148.966 Base-Backbone interact. energy: 2.009 local terms energy: -133.124637 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -499.652769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.652769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.846783 (E_RNA) where: Base-Base interactions energy: -386.990 where: short stacking energy: -140.791 Base-Backbone interact. energy: -0.431 local terms energy: -116.425671 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -490.962112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.962112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.129495 (E_RNA) where: Base-Base interactions energy: -364.337 where: short stacking energy: -133.189 Base-Backbone interact. energy: -1.477 local terms energy: -126.315597 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -36.948 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: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -485.189079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.189079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.685250 (E_RNA) where: Base-Base interactions energy: -363.761 where: short stacking energy: -129.860 Base-Backbone interact. energy: 0.514 local terms energy: -125.646702 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -392.626093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.626093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.174377 (E_RNA) where: Base-Base interactions energy: -285.550 where: short stacking energy: -101.469 Base-Backbone interact. energy: 0.431 local terms energy: -110.055376 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -25.589 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -591.526050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.526050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.185314 (E_RNA) where: Base-Base interactions energy: -430.522 where: short stacking energy: -165.149 Base-Backbone interact. energy: -0.000 local terms energy: -162.280685 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -594.267756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.267756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.553740 (E_RNA) where: Base-Base interactions energy: -431.729 where: short stacking energy: -171.903 Base-Backbone interact. energy: -0.001 local terms energy: -162.824161 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -585.896618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.896618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.084012 (E_RNA) where: Base-Base interactions energy: -433.497 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.002 local terms energy: -152.585154 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -524.710484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.710484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.320934 (E_RNA) where: Base-Base interactions energy: -388.934 where: short stacking energy: -140.518 Base-Backbone interact. energy: -0.251 local terms energy: -136.135591 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -535.415784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.415784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.756833 (E_RNA) where: Base-Base interactions energy: -393.895 where: short stacking energy: -139.842 Base-Backbone interact. energy: -0.564 local terms energy: -141.297020 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -502.434182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.434182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.853214 (E_RNA) where: Base-Base interactions energy: -372.907 where: short stacking energy: -127.801 Base-Backbone interact. energy: 0.989 local terms energy: -132.935326 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -33.354 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: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -531.949297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.949297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.424447 (E_RNA) where: Base-Base interactions energy: -388.673 where: short stacking energy: -147.618 Base-Backbone interact. energy: -0.155 local terms energy: -145.597375 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -41.668 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -499.902982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.902982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.819975 (E_RNA) where: Base-Base interactions energy: -367.688 where: short stacking energy: -136.840 Base-Backbone interact. energy: 2.435 local terms energy: -138.517730 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -497.679287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.679287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.174033 (E_RNA) where: Base-Base interactions energy: -367.585 where: short stacking energy: -133.501 Base-Backbone interact. energy: -0.738 local terms energy: -130.850618 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -385.261766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.261766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.393298 (E_RNA) where: Base-Base interactions energy: -283.855 where: short stacking energy: -100.863 Base-Backbone interact. energy: -0.823 local terms energy: -103.715024 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -23.317 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -590.341752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.341752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.507227 (E_RNA) where: Base-Base interactions energy: -426.785 where: short stacking energy: -165.660 Base-Backbone interact. energy: -0.006 local terms energy: -164.165175 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -595.076594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.076594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.453020 (E_RNA) where: Base-Base interactions energy: -433.729 where: short stacking energy: -171.810 Base-Backbone interact. energy: -0.001 local terms energy: -161.722911 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -50.579 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: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -576.684595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.684595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.884037 (E_RNA) where: Base-Base interactions energy: -426.278 where: short stacking energy: -160.664 Base-Backbone interact. energy: -0.001 local terms energy: -152.634723 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -528.843273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.843273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.348882 (E_RNA) where: Base-Base interactions energy: -388.432 where: short stacking energy: -142.352 Base-Backbone interact. energy: 0.366 local terms energy: -141.282865 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -38.618 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: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -507.308469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.308469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.792962 (E_RNA) where: Base-Base interactions energy: -379.172 where: short stacking energy: -136.027 Base-Backbone interact. energy: 2.178 local terms energy: -130.891357 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -531.869152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.869152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.467975 (E_RNA) where: Base-Base interactions energy: -386.454 where: short stacking energy: -136.836 Base-Backbone interact. energy: -1.029 local terms energy: -144.985861 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -38.352 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: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -505.895065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.895065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.227809 (E_RNA) where: Base-Base interactions energy: -377.520 where: short stacking energy: -142.001 Base-Backbone interact. energy: -0.378 local terms energy: -129.431222 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 1.333 (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: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -499.136562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.136562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.440120 (E_RNA) where: Base-Base interactions energy: -386.872 where: short stacking energy: -148.482 Base-Backbone interact. energy: -0.002 local terms energy: -114.304504 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -11.286 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -491.274099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.274099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.917133 (E_RNA) where: Base-Base interactions energy: -360.115 where: short stacking energy: -134.493 Base-Backbone interact. energy: 2.485 local terms energy: -135.286916 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -411.615154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.615154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.041835 (E_RNA) where: Base-Base interactions energy: -312.848 where: short stacking energy: -117.054 Base-Backbone interact. energy: 2.103 local terms energy: -105.296331 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -25.527 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -587.289499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.289499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.679664 (E_RNA) where: Base-Base interactions energy: -431.901 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.173 local terms energy: -155.605454 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -587.360475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.360475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.757730 (E_RNA) where: Base-Base interactions energy: -429.156 where: short stacking energy: -166.312 Base-Backbone interact. energy: -0.001 local terms energy: -158.601160 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -571.786515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.786515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.564892 (E_RNA) where: Base-Base interactions energy: -420.604 where: short stacking energy: -162.224 Base-Backbone interact. energy: -0.055 local terms energy: -152.326369 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -522.724742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.724742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.757545 (E_RNA) where: Base-Base interactions energy: -380.114 where: short stacking energy: -141.133 Base-Backbone interact. energy: 5.366 local terms energy: -149.009479 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -39.795 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: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -506.319237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.319237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.288917 (E_RNA) where: Base-Base interactions energy: -382.547 where: short stacking energy: -140.475 Base-Backbone interact. energy: -0.700 local terms energy: -124.041801 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -535.034523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.034523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.503154 (E_RNA) where: Base-Base interactions energy: -393.653 where: short stacking energy: -144.239 Base-Backbone interact. energy: 0.274 local terms energy: -145.124166 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -512.252068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.252068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.745745 (E_RNA) where: Base-Base interactions energy: -381.422 where: short stacking energy: -143.938 Base-Backbone interact. energy: -0.060 local terms energy: -132.263993 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -501.741531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.741531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.295991 (E_RNA) where: Base-Base interactions energy: -370.427 where: short stacking energy: -137.048 Base-Backbone interact. energy: 1.649 local terms energy: -135.517893 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -497.941348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.941348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.705611 (E_RNA) where: Base-Base interactions energy: -365.872 where: short stacking energy: -128.487 Base-Backbone interact. energy: -0.551 local terms energy: -133.118477 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -399.620010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.620010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.369873 (E_RNA) where: Base-Base interactions energy: -305.690 where: short stacking energy: -110.602 Base-Backbone interact. energy: -0.088 local terms energy: -98.591778 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -25.318 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -597.557675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.557675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.974167 (E_RNA) where: Base-Base interactions energy: -439.440 where: short stacking energy: -171.005 Base-Backbone interact. energy: -0.001 local terms energy: -158.533208 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -51.392 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: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -596.195833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.195833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.552417 (E_RNA) where: Base-Base interactions energy: -431.202 where: short stacking energy: -165.388 Base-Backbone interact. energy: -0.001 local terms energy: -165.350057 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -581.212415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.212415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.766612 (E_RNA) where: Base-Base interactions energy: -423.786 where: short stacking energy: -161.620 Base-Backbone interact. energy: -0.364 local terms energy: -157.617377 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -46.276 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: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -533.999741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.999741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.209300 (E_RNA) where: Base-Base interactions energy: -390.775 where: short stacking energy: -141.125 Base-Backbone interact. energy: -0.704 local terms energy: -143.729901 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -39.910 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: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -521.129349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.129349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.998626 (E_RNA) where: Base-Base interactions energy: -372.578 where: short stacking energy: -130.056 Base-Backbone interact. energy: -0.030 local terms energy: -149.390842 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -503.510514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.510514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.600361 (E_RNA) where: Base-Base interactions energy: -375.933 where: short stacking energy: -137.708 Base-Backbone interact. energy: -0.087 local terms energy: -130.580718 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -510.797558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.797558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.926794 (E_RNA) where: Base-Base interactions energy: -381.996 where: short stacking energy: -140.232 Base-Backbone interact. energy: -0.898 local terms energy: -129.933290 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -498.889337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.889337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.207693 (E_RNA) where: Base-Base interactions energy: -370.627 where: short stacking energy: -131.973 Base-Backbone interact. energy: 1.486 local terms energy: -130.066928 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -34.448 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: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -487.480890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.480890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.841275 (E_RNA) where: Base-Base interactions energy: -371.410 where: short stacking energy: -140.533 Base-Backbone interact. energy: -0.168 local terms energy: -118.373445 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -35.789 Dist. restrs. and SS energy: 2.360 (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: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -394.911788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.911788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.615602 (E_RNA) where: Base-Base interactions energy: -303.738 where: short stacking energy: -105.813 Base-Backbone interact. energy: -0.037 local terms energy: -94.840610 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -25.036 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -591.442457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.442457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.642010 (E_RNA) where: Base-Base interactions energy: -431.703 where: short stacking energy: -165.947 Base-Backbone interact. energy: -0.003 local terms energy: -160.274503 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -599.445495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.445495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.811993 (E_RNA) where: Base-Base interactions energy: -429.373 where: short stacking energy: -168.383 Base-Backbone interact. energy: -0.006 local terms energy: -170.432939 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -52.494 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: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -583.784072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.784072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.027691 (E_RNA) where: Base-Base interactions energy: -431.214 where: short stacking energy: -167.194 Base-Backbone interact. energy: -0.001 local terms energy: -154.057405 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -542.820534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.820534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.304071 (E_RNA) where: Base-Base interactions energy: -405.837 where: short stacking energy: -150.407 Base-Backbone interact. energy: -0.602 local terms energy: -136.865692 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -39.592 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: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -510.500562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.500562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.548774 (E_RNA) where: Base-Base interactions energy: -376.762 where: short stacking energy: -138.708 Base-Backbone interact. energy: 2.387 local terms energy: -137.173807 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -513.187285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.187285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.359434 (E_RNA) where: Base-Base interactions energy: -374.591 where: short stacking energy: -138.745 Base-Backbone interact. energy: -0.920 local terms energy: -138.847764 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -499.491845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.491845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.893851 (E_RNA) where: Base-Base interactions energy: -386.018 where: short stacking energy: -143.332 Base-Backbone interact. energy: -0.647 local terms energy: -113.228307 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -6.142 tors. eta vs tors. theta energy: -37.347 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: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -499.631008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.631008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.797752 (E_RNA) where: Base-Base interactions energy: -364.250 where: short stacking energy: -139.221 Base-Backbone interact. energy: 0.822 local terms energy: -137.369264 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -37.462 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: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -491.814126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.814126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.565270 (E_RNA) where: Base-Base interactions energy: -369.000 where: short stacking energy: -143.489 Base-Backbone interact. energy: -0.188 local terms energy: -126.377088 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -395.186329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.186329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.493530 (E_RNA) where: Base-Base interactions energy: -296.467 where: short stacking energy: -94.734 Base-Backbone interact. energy: 1.437 local terms energy: -103.463691 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -24.119 Dist. restrs. and SS energy: 3.307 (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: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -592.517779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.517779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.624239 (E_RNA) where: Base-Base interactions energy: -424.033 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.404 local terms energy: -168.187099 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -586.711336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.711336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.245799 (E_RNA) where: Base-Base interactions energy: -429.249 where: short stacking energy: -167.448 Base-Backbone interact. energy: -0.031 local terms energy: -157.965801 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -49.183 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: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -588.701322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.701322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.851861 (E_RNA) where: Base-Base interactions energy: -426.262 where: short stacking energy: -167.500 Base-Backbone interact. energy: -0.003 local terms energy: -163.218869 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -541.983652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.983652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.066124 (E_RNA) where: Base-Base interactions energy: -400.924 where: short stacking energy: -144.216 Base-Backbone interact. energy: 2.861 local terms energy: -144.002855 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -38.066 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: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -531.701111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.701111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.393680 (E_RNA) where: Base-Base interactions energy: -393.168 where: short stacking energy: -149.104 Base-Backbone interact. energy: 1.613 local terms energy: -142.839104 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -519.924867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.924867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.334942 (E_RNA) where: Base-Base interactions energy: -377.511 where: short stacking energy: -133.965 Base-Backbone interact. energy: 0.267 local terms energy: -143.090406 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -38.707 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: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -503.082911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.082911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.057095 (E_RNA) where: Base-Base interactions energy: -374.114 where: short stacking energy: -147.319 Base-Backbone interact. energy: 0.078 local terms energy: -130.020834 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -37.970 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: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -501.395736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.395736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.674149 (E_RNA) where: Base-Base interactions energy: -368.044 where: short stacking energy: -133.724 Base-Backbone interact. energy: 1.886 local terms energy: -136.516385 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -503.595263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.595263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.756803 (E_RNA) where: Base-Base interactions energy: -360.318 where: short stacking energy: -131.523 Base-Backbone interact. energy: -0.948 local terms energy: -144.490103 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -355.337960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.337960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.502380 (E_RNA) where: Base-Base interactions energy: -248.178 where: short stacking energy: -99.439 Base-Backbone interact. energy: 0.987 local terms energy: -119.310896 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -21.105 Dist. restrs. and SS energy: 11.164 (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: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -595.643908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.643908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.672751 (E_RNA) where: Base-Base interactions energy: -425.407 where: short stacking energy: -161.926 Base-Backbone interact. energy: -0.006 local terms energy: -170.556774 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -580.025853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.025853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.492379 (E_RNA) where: Base-Base interactions energy: -425.469 where: short stacking energy: -161.652 Base-Backbone interact. energy: -0.001 local terms energy: -156.378865 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -572.017961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.017961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.796293 (E_RNA) where: Base-Base interactions energy: -420.313 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.008 local terms energy: -152.475412 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -543.321648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.321648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.084622 (E_RNA) where: Base-Base interactions energy: -399.862 where: short stacking energy: -147.303 Base-Backbone interact. energy: 3.181 local terms energy: -148.403498 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -513.567500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.567500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.457274 (E_RNA) where: Base-Base interactions energy: -378.059 where: short stacking energy: -140.453 Base-Backbone interact. energy: -0.005 local terms energy: -139.393007 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -514.926304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.926304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.739132 (E_RNA) where: Base-Base interactions energy: -366.868 where: short stacking energy: -134.065 Base-Backbone interact. energy: -0.250 local terms energy: -148.620317 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -36.972 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: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -520.616621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.616621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.935869 (E_RNA) where: Base-Base interactions energy: -382.860 where: short stacking energy: -138.854 Base-Backbone interact. energy: -0.213 local terms energy: -138.862947 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -518.311827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.311827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.266632 (E_RNA) where: Base-Base interactions energy: -377.909 where: short stacking energy: -135.634 Base-Backbone interact. energy: 0.177 local terms energy: -143.656058 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -492.645931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.645931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.103674 (E_RNA) where: Base-Base interactions energy: -363.422 where: short stacking energy: -132.435 Base-Backbone interact. energy: -0.209 local terms energy: -132.472150 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -40.709 Dist. restrs. and SS energy: 3.458 (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: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -363.041235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.041235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.728605 (E_RNA) where: Base-Base interactions energy: -266.035 where: short stacking energy: -90.433 Base-Backbone interact. energy: 3.030 local terms energy: -106.723726 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -21.130 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -599.568678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.568678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.753699 (E_RNA) where: Base-Base interactions energy: -428.118 where: short stacking energy: -164.243 Base-Backbone interact. energy: -0.236 local terms energy: -171.980121 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -584.712748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.712748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.045695 (E_RNA) where: Base-Base interactions energy: -422.579 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.001 local terms energy: -162.980548 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -573.556522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.556522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.872189 (E_RNA) where: Base-Base interactions energy: -418.203 where: short stacking energy: -158.554 Base-Backbone interact. energy: -0.001 local terms energy: -155.667932 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -49.012 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: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -528.045916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.045916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.782788 (E_RNA) where: Base-Base interactions energy: -387.551 where: short stacking energy: -152.624 Base-Backbone interact. energy: 1.100 local terms energy: -142.331220 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -519.842966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.842966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.636297 (E_RNA) where: Base-Base interactions energy: -389.518 where: short stacking energy: -135.449 Base-Backbone interact. energy: 0.316 local terms energy: -131.434299 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -508.663351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.663351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.125091 (E_RNA) where: Base-Base interactions energy: -384.845 where: short stacking energy: -144.012 Base-Backbone interact. energy: 0.125 local terms energy: -125.404879 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -2.303 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -509.707628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.707628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.277726 (E_RNA) where: Base-Base interactions energy: -370.605 where: short stacking energy: -132.279 Base-Backbone interact. energy: -0.040 local terms energy: -140.632914 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -35.195 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -490.376416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.376416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.286877 (E_RNA) where: Base-Base interactions energy: -364.765 where: short stacking energy: -136.033 Base-Backbone interact. energy: 0.361 local terms energy: -126.882562 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -475.242443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.242443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.192525 (E_RNA) where: Base-Base interactions energy: -353.567 where: short stacking energy: -128.299 Base-Backbone interact. energy: -0.412 local terms energy: -123.214155 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -392.062401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.062401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.978449 (E_RNA) where: Base-Base interactions energy: -293.585 where: short stacking energy: -107.928 Base-Backbone interact. energy: 3.181 local terms energy: -108.574900 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -21.706 Dist. restrs. and SS energy: 6.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -597.290359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.290359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.511842 (E_RNA) where: Base-Base interactions energy: -433.161 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.288 local terms energy: -164.129968 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -585.000594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.000594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.543415 (E_RNA) where: Base-Base interactions energy: -426.712 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.043 local terms energy: -158.790290 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -575.877308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.877308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.630939 (E_RNA) where: Base-Base interactions energy: -422.126 where: short stacking energy: -164.972 Base-Backbone interact. energy: -0.630 local terms energy: -154.130611 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -521.241447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.241447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.367288 (E_RNA) where: Base-Base interactions energy: -379.614 where: short stacking energy: -136.970 Base-Backbone interact. energy: -0.591 local terms energy: -143.161711 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -536.781299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.781299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.015890 (E_RNA) where: Base-Base interactions energy: -389.043 where: short stacking energy: -145.971 Base-Backbone interact. energy: 0.712 local terms energy: -148.684128 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -535.733370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.733370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.820504 (E_RNA) where: Base-Base interactions energy: -397.047 where: short stacking energy: -145.442 Base-Backbone interact. energy: 0.388 local terms energy: -140.161628 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -497.520282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.520282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.489609 (E_RNA) where: Base-Base interactions energy: -367.722 where: short stacking energy: -134.487 Base-Backbone interact. energy: -0.177 local terms energy: -132.590021 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -494.714356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.714356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.229404 (E_RNA) where: Base-Base interactions energy: -366.861 where: short stacking energy: -138.406 Base-Backbone interact. energy: -0.722 local terms energy: -129.645644 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -497.291152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.291152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.119047 (E_RNA) where: Base-Base interactions energy: -366.856 where: short stacking energy: -129.673 Base-Backbone interact. energy: 0.267 local terms energy: -133.702476 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -403.366453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.366453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.434619 (E_RNA) where: Base-Base interactions energy: -301.318 where: short stacking energy: -107.034 Base-Backbone interact. energy: -0.896 local terms energy: -106.220423 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -28.735 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -600.222448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.222448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.423324 (E_RNA) where: Base-Base interactions energy: -427.129 where: short stacking energy: -166.819 Base-Backbone interact. energy: -0.176 local terms energy: -173.118214 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -52.446 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: 312 Temperature: 0.950000 Total energy: -594.980322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.980322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.172643 (E_RNA) where: Base-Base interactions energy: -431.325 where: short stacking energy: -164.808 Base-Backbone interact. energy: -0.041 local terms energy: -164.093359 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -52.531 Dist. restrs. and SS energy: 0.192 (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: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -576.962205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.962205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.922923 (E_RNA) where: Base-Base interactions energy: -419.266 where: short stacking energy: -160.287 Base-Backbone interact. energy: -0.000 local terms energy: -158.812115 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -527.769723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.769723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.204535 (E_RNA) where: Base-Base interactions energy: -385.759 where: short stacking energy: -145.073 Base-Backbone interact. energy: 2.069 local terms energy: -145.514751 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -534.605522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.605522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.432660 (E_RNA) where: Base-Base interactions energy: -386.621 where: short stacking energy: -144.101 Base-Backbone interact. energy: 0.632 local terms energy: -149.443609 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -40.598 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: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -520.705722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.705722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.452516 (E_RNA) where: Base-Base interactions energy: -388.367 where: short stacking energy: -147.441 Base-Backbone interact. energy: -0.089 local terms energy: -132.996845 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -510.968260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.968260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.548379 (E_RNA) where: Base-Base interactions energy: -377.221 where: short stacking energy: -136.368 Base-Backbone interact. energy: -0.029 local terms energy: -136.298517 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -485.255178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.255178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.629598 (E_RNA) where: Base-Base interactions energy: -352.376 where: short stacking energy: -125.891 Base-Backbone interact. energy: -0.757 local terms energy: -136.496620 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -478.177908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.177908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.958197 (E_RNA) where: Base-Base interactions energy: -359.133 where: short stacking energy: -134.778 Base-Backbone interact. energy: 3.888 local terms energy: -125.726153 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -406.904523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.904523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.374162 (E_RNA) where: Base-Base interactions energy: -296.083 where: short stacking energy: -110.104 Base-Backbone interact. energy: 0.796 local terms energy: -118.087017 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 6.470 (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: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -593.997271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.997271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.525400 (E_RNA) where: Base-Base interactions energy: -433.988 where: short stacking energy: -171.949 Base-Backbone interact. energy: -0.157 local terms energy: -160.379832 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -578.948587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.948587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.084990 (E_RNA) where: Base-Base interactions energy: -420.097 where: short stacking energy: -161.959 Base-Backbone interact. energy: -0.002 local terms energy: -159.480946 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -587.125170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.125170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.555093 (E_RNA) where: Base-Base interactions energy: -420.438 where: short stacking energy: -159.605 Base-Backbone interact. energy: -0.170 local terms energy: -167.914871 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -548.739560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.739560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.910623 (E_RNA) where: Base-Base interactions energy: -400.697 where: short stacking energy: -145.190 Base-Backbone interact. energy: -1.649 local terms energy: -148.563748 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -38.423 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: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -517.229819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.229819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.987787 (E_RNA) where: Base-Base interactions energy: -383.290 where: short stacking energy: -139.564 Base-Backbone interact. energy: -0.939 local terms energy: -136.758708 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -515.433020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.433020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.881898 (E_RNA) where: Base-Base interactions energy: -388.512 where: short stacking energy: -139.352 Base-Backbone interact. energy: 0.064 local terms energy: -129.433048 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -508.305488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.305488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.192510 (E_RNA) where: Base-Base interactions energy: -363.671 where: short stacking energy: -129.260 Base-Backbone interact. energy: 0.377 local terms energy: -146.898885 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -492.568611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.568611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.780499 (E_RNA) where: Base-Base interactions energy: -369.535 where: short stacking energy: -127.235 Base-Backbone interact. energy: 1.899 local terms energy: -126.144924 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -477.009127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.009127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.108565 (E_RNA) where: Base-Base interactions energy: -359.974 where: short stacking energy: -133.293 Base-Backbone interact. energy: 0.101 local terms energy: -119.235093 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -416.437848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.437848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.630391 (E_RNA) where: Base-Base interactions energy: -315.182 where: short stacking energy: -105.624 Base-Backbone interact. energy: -0.432 local terms energy: -104.016369 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -29.448 Dist. restrs. and SS energy: 3.193 (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: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -599.855124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.855124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.953381 (E_RNA) where: Base-Base interactions energy: -435.448 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.000 local terms energy: -164.504717 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -49.176 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: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -589.188634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.188634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.286674 (E_RNA) where: Base-Base interactions energy: -429.895 where: short stacking energy: -162.615 Base-Backbone interact. energy: -0.004 local terms energy: -159.388039 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -48.118 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: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -583.222108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.222108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.443470 (E_RNA) where: Base-Base interactions energy: -424.075 where: short stacking energy: -160.276 Base-Backbone interact. energy: -0.042 local terms energy: -160.259998 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -530.648214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.648214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.663774 (E_RNA) where: Base-Base interactions energy: -394.459 where: short stacking energy: -145.973 Base-Backbone interact. energy: 5.793 local terms energy: -143.998063 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -525.632480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.632480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.610823 (E_RNA) where: Base-Base interactions energy: -395.736 where: short stacking energy: -145.820 Base-Backbone interact. energy: 2.419 local terms energy: -135.293831 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -510.625662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.625662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.819677 (E_RNA) where: Base-Base interactions energy: -380.878 where: short stacking energy: -135.139 Base-Backbone interact. energy: 3.998 local terms energy: -134.940103 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -500.205489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.205489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.812518 (E_RNA) where: Base-Base interactions energy: -385.748 where: short stacking energy: -138.940 Base-Backbone interact. energy: 1.746 local terms energy: -116.810864 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -502.979692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.979692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.415878 (E_RNA) where: Base-Base interactions energy: -378.307 where: short stacking energy: -141.309 Base-Backbone interact. energy: -0.057 local terms energy: -125.051515 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -477.664810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.664810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.470900 (E_RNA) where: Base-Base interactions energy: -353.358 where: short stacking energy: -125.146 Base-Backbone interact. energy: -0.777 local terms energy: -126.356816 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -399.360150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.360150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.115153 (E_RNA) where: Base-Base interactions energy: -297.838 where: short stacking energy: -106.393 Base-Backbone interact. energy: -0.112 local terms energy: -108.165400 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -20.428 Dist. restrs. and SS energy: 6.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -601.951367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.951367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.166270 (E_RNA) where: Base-Base interactions energy: -435.052 where: short stacking energy: -169.415 Base-Backbone interact. energy: -0.001 local terms energy: -167.113184 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -52.318 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -594.161147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.161147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.229370 (E_RNA) where: Base-Base interactions energy: -423.456 where: short stacking energy: -166.931 Base-Backbone interact. energy: -0.001 local terms energy: -171.174504 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -586.217562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.217562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.544710 (E_RNA) where: Base-Base interactions energy: -425.074 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.001 local terms energy: -161.469238 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -48.746 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: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -516.456892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.456892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.426499 (E_RNA) where: Base-Base interactions energy: -379.523 where: short stacking energy: -135.101 Base-Backbone interact. energy: 2.031 local terms energy: -140.934030 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -521.466580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.466580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.216833 (E_RNA) where: Base-Base interactions energy: -379.137 where: short stacking energy: -138.129 Base-Backbone interact. energy: -0.032 local terms energy: -143.047227 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -39.507 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: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -506.311750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.311750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.622019 (E_RNA) where: Base-Base interactions energy: -384.166 where: short stacking energy: -139.141 Base-Backbone interact. energy: 0.677 local terms energy: -123.830485 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -522.965702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.965702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.218077 (E_RNA) where: Base-Base interactions energy: -383.477 where: short stacking energy: -145.735 Base-Backbone interact. energy: -0.086 local terms energy: -140.655135 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -483.204102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.204102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.924307 (E_RNA) where: Base-Base interactions energy: -372.756 where: short stacking energy: -134.922 Base-Backbone interact. energy: 2.957 local terms energy: -114.124907 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -476.954468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.954468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.827602 (E_RNA) where: Base-Base interactions energy: -350.770 where: short stacking energy: -127.152 Base-Backbone interact. energy: 0.587 local terms energy: -129.644985 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -386.543708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.543708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.804979 (E_RNA) where: Base-Base interactions energy: -293.147 where: short stacking energy: -120.051 Base-Backbone interact. energy: -0.249 local terms energy: -97.408811 where: bonds (distance) C4'-P energy: -10.553 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -30.208 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -591.520374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.520374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.666303 (E_RNA) where: Base-Base interactions energy: -430.292 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.000 local terms energy: -161.814893 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -585.119730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.119730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.496701 (E_RNA) where: Base-Base interactions energy: -425.226 where: short stacking energy: -164.027 Base-Backbone interact. energy: -0.003 local terms energy: -160.267701 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -49.554 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: 316 Temperature: 1.000000 Total energy: -582.873278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.873278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.137526 (E_RNA) where: Base-Base interactions energy: -426.325 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.000 local terms energy: -156.812240 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -516.948287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.948287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.316572 (E_RNA) where: Base-Base interactions energy: -377.072 where: short stacking energy: -138.224 Base-Backbone interact. energy: 1.377 local terms energy: -145.621936 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -508.599841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.599841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.406975 (E_RNA) where: Base-Base interactions energy: -377.968 where: short stacking energy: -140.826 Base-Backbone interact. energy: 0.152 local terms energy: -131.591186 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -37.254 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: 316 Temperature: 1.150000 Total energy: -506.516659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.516659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.827368 (E_RNA) where: Base-Base interactions energy: -369.501 where: short stacking energy: -132.782 Base-Backbone interact. energy: -0.438 local terms energy: -138.888426 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -520.474128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.474128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.380438 (E_RNA) where: Base-Base interactions energy: -391.151 where: short stacking energy: -142.951 Base-Backbone interact. energy: -0.706 local terms energy: -129.523563 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -502.282366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.282366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.144630 (E_RNA) where: Base-Base interactions energy: -372.707 where: short stacking energy: -137.388 Base-Backbone interact. energy: 1.458 local terms energy: -132.894927 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -474.374172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.374172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.959377 (E_RNA) where: Base-Base interactions energy: -360.635 where: short stacking energy: -131.340 Base-Backbone interact. energy: -0.052 local terms energy: -116.272587 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -33.452 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -382.425305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.425305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.242833 (E_RNA) where: Base-Base interactions energy: -280.841 where: short stacking energy: -99.922 Base-Backbone interact. energy: -0.458 local terms energy: -105.296237 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -597.029826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.029826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.497937 (E_RNA) where: Base-Base interactions energy: -433.659 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.000 local terms energy: -163.838150 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -48.607 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: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -586.865214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.865214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.493986 (E_RNA) where: Base-Base interactions energy: -426.262 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.631 local terms energy: -160.762127 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -588.991655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.991655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.244395 (E_RNA) where: Base-Base interactions energy: -421.376 where: short stacking energy: -161.810 Base-Backbone interact. energy: -0.575 local terms energy: -167.545014 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -514.310192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.310192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.525562 (E_RNA) where: Base-Base interactions energy: -374.944 where: short stacking energy: -145.456 Base-Backbone interact. energy: 1.736 local terms energy: -142.317298 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -512.877768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.877768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.581394 (E_RNA) where: Base-Base interactions energy: -378.184 where: short stacking energy: -137.601 Base-Backbone interact. energy: 5.436 local terms energy: -141.293855 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -508.176753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.176753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.371191 (E_RNA) where: Base-Base interactions energy: -374.708 where: short stacking energy: -138.816 Base-Backbone interact. energy: -0.206 local terms energy: -134.457063 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -511.395302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.395302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.341465 (E_RNA) where: Base-Base interactions energy: -381.777 where: short stacking energy: -141.898 Base-Backbone interact. energy: -0.742 local terms energy: -129.822882 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -490.999334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.999334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.399672 (E_RNA) where: Base-Base interactions energy: -362.122 where: short stacking energy: -131.697 Base-Backbone interact. energy: 2.220 local terms energy: -132.497358 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -469.187209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.187209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.566383 (E_RNA) where: Base-Base interactions energy: -350.567 where: short stacking energy: -133.523 Base-Backbone interact. energy: 0.929 local terms energy: -121.929221 where: bonds (distance) C4'-P energy: -6.100 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -408.464910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.464910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.826929 (E_RNA) where: Base-Base interactions energy: -313.738 where: short stacking energy: -109.110 Base-Backbone interact. energy: 4.233 local terms energy: -103.321834 where: bonds (distance) C4'-P energy: -10.525 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -28.968 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: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -593.977535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.977535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.185547 (E_RNA) where: Base-Base interactions energy: -422.961 where: short stacking energy: -158.875 Base-Backbone interact. energy: -0.002 local terms energy: -171.222919 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -48.881 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: 318 Temperature: 0.950000 Total energy: -590.246950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.246950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.343166 (E_RNA) where: Base-Base interactions energy: -436.418 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.001 local terms energy: -153.924634 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -534.833481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.833481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.544653 (E_RNA) where: Base-Base interactions energy: -389.651 where: short stacking energy: -141.159 Base-Backbone interact. energy: 0.173 local terms energy: -147.065880 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -577.799841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.799841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.108670 (E_RNA) where: Base-Base interactions energy: -422.421 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.002 local terms energy: -155.685741 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -49.993 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: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -528.063747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.063747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.729912 (E_RNA) where: Base-Base interactions energy: -391.187 where: short stacking energy: -144.807 Base-Backbone interact. energy: 4.842 local terms energy: -142.385239 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -504.806382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.806382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.651913 (E_RNA) where: Base-Base interactions energy: -376.371 where: short stacking energy: -135.565 Base-Backbone interact. energy: -0.865 local terms energy: -129.661796 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -507.951978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.951978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.095233 (E_RNA) where: Base-Base interactions energy: -371.463 where: short stacking energy: -139.275 Base-Backbone interact. energy: -0.662 local terms energy: -140.970270 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 5.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -503.692248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.692248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.416769 (E_RNA) where: Base-Base interactions energy: -376.303 where: short stacking energy: -138.020 Base-Backbone interact. energy: 2.070 local terms energy: -131.184582 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -486.703798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.703798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.751029 (E_RNA) where: Base-Base interactions energy: -360.916 where: short stacking energy: -128.928 Base-Backbone interact. energy: -1.308 local terms energy: -126.526883 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -414.053169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.053169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.249071 (E_RNA) where: Base-Base interactions energy: -321.387 where: short stacking energy: -124.152 Base-Backbone interact. energy: 2.696 local terms energy: -102.557960 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -29.709 Dist. restrs. and SS energy: 7.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -589.048370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.048370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.430756 (E_RNA) where: Base-Base interactions energy: -425.835 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.314 local terms energy: -163.373947 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -581.235716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.235716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.432507 (E_RNA) where: Base-Base interactions energy: -420.556 where: short stacking energy: -154.901 Base-Backbone interact. energy: -0.001 local terms energy: -160.875402 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -49.691 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: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -538.375868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.375868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.450869 (E_RNA) where: Base-Base interactions energy: -385.951 where: short stacking energy: -145.456 Base-Backbone interact. energy: 1.237 local terms energy: -154.736576 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -39.229 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: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -578.073586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.073586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.629774 (E_RNA) where: Base-Base interactions energy: -417.476 where: short stacking energy: -158.731 Base-Backbone interact. energy: 1.051 local terms energy: -162.204461 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -529.907991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.907991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.459591 (E_RNA) where: Base-Base interactions energy: -388.861 where: short stacking energy: -143.577 Base-Backbone interact. energy: 0.087 local terms energy: -143.684910 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -504.297753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.297753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.190105 (E_RNA) where: Base-Base interactions energy: -377.619 where: short stacking energy: -130.538 Base-Backbone interact. energy: 0.277 local terms energy: -127.847543 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -37.335 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: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -492.862904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.862904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.038616 (E_RNA) where: Base-Base interactions energy: -364.790 where: short stacking energy: -141.645 Base-Backbone interact. energy: 0.940 local terms energy: -130.188813 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -37.523 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: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -499.112026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.112026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.109727 (E_RNA) where: Base-Base interactions energy: -372.964 where: short stacking energy: -133.981 Base-Backbone interact. energy: -0.309 local terms energy: -127.837095 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -35.723 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: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -485.159034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.159034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.887969 (E_RNA) where: Base-Base interactions energy: -358.623 where: short stacking energy: -128.919 Base-Backbone interact. energy: -0.461 local terms energy: -127.803187 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -464.196799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.196799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.622792 (E_RNA) where: Base-Base interactions energy: -338.893 where: short stacking energy: -119.654 Base-Backbone interact. energy: 1.924 local terms energy: -129.901454 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -34.286 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -597.610661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.610661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.846508 (E_RNA) where: Base-Base interactions energy: -435.351 where: short stacking energy: -171.869 Base-Backbone interact. energy: -0.002 local terms energy: -162.493098 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -586.078760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.078760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.163107 (E_RNA) where: Base-Base interactions energy: -424.641 where: short stacking energy: -164.922 Base-Backbone interact. energy: -0.001 local terms energy: -163.077969 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -584.649690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.649690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.288297 (E_RNA) where: Base-Base interactions energy: -416.538 where: short stacking energy: -158.489 Base-Backbone interact. energy: -0.004 local terms energy: -168.746445 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -51.113 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: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -531.164572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.164572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.415816 (E_RNA) where: Base-Base interactions energy: -383.856 where: short stacking energy: -139.747 Base-Backbone interact. energy: 0.662 local terms energy: -149.221381 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -39.300 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: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -527.655179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.655179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.771993 (E_RNA) where: Base-Base interactions energy: -387.157 where: short stacking energy: -139.336 Base-Backbone interact. energy: -1.379 local terms energy: -141.235865 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -508.786721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.786721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.039546 (E_RNA) where: Base-Base interactions energy: -382.229 where: short stacking energy: -140.479 Base-Backbone interact. energy: -0.729 local terms energy: -130.844795 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -507.324526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.324526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.666767 (E_RNA) where: Base-Base interactions energy: -376.720 where: short stacking energy: -133.253 Base-Backbone interact. energy: 6.021 local terms energy: -137.968328 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -513.351445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.351445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.869780 (E_RNA) where: Base-Base interactions energy: -374.151 where: short stacking energy: -139.453 Base-Backbone interact. energy: -0.675 local terms energy: -141.043993 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -475.931827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.931827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.205294 (E_RNA) where: Base-Base interactions energy: -354.335 where: short stacking energy: -127.980 Base-Backbone interact. energy: 3.769 local terms energy: -127.640179 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -478.747145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.747145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.603765 (E_RNA) where: Base-Base interactions energy: -360.019 where: short stacking energy: -126.086 Base-Backbone interact. energy: 0.352 local terms energy: -121.937046 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -591.556283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.556283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.324782 (E_RNA) where: Base-Base interactions energy: -434.233 where: short stacking energy: -167.422 Base-Backbone interact. energy: -0.002 local terms energy: -158.090196 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -599.405150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.405150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.608847 (E_RNA) where: Base-Base interactions energy: -434.770 where: short stacking energy: -172.085 Base-Backbone interact. energy: -0.008 local terms energy: -165.518145 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -588.341435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.341435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.741886 (E_RNA) where: Base-Base interactions energy: -423.530 where: short stacking energy: -163.549 Base-Backbone interact. energy: 0.489 local terms energy: -165.700838 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -537.755574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.755574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.524910 (E_RNA) where: Base-Base interactions energy: -386.939 where: short stacking energy: -141.095 Base-Backbone interact. energy: 0.343 local terms energy: -151.928867 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -41.472 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: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -510.723716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.723716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.078485 (E_RNA) where: Base-Base interactions energy: -373.715 where: short stacking energy: -139.511 Base-Backbone interact. energy: 1.202 local terms energy: -140.565250 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -520.343108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.343108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.839332 (E_RNA) where: Base-Base interactions energy: -385.253 where: short stacking energy: -143.281 Base-Backbone interact. energy: 2.641 local terms energy: -140.226887 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -501.219255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.219255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.270940 (E_RNA) where: Base-Base interactions energy: -374.374 where: short stacking energy: -133.144 Base-Backbone interact. energy: 3.381 local terms energy: -133.481368 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 3.052 (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: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -493.983792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.983792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.037166 (E_RNA) where: Base-Base interactions energy: -369.906 where: short stacking energy: -138.450 Base-Backbone interact. energy: 0.204 local terms energy: -125.335008 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -484.903762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.903762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.252933 (E_RNA) where: Base-Base interactions energy: -365.878 where: short stacking energy: -132.077 Base-Backbone interact. energy: -0.416 local terms energy: -122.958007 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: 4.349 (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: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -494.990002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.990002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.431314 (E_RNA) where: Base-Base interactions energy: -380.061 where: short stacking energy: -133.888 Base-Backbone interact. energy: 0.113 local terms energy: -118.483010 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -35.499 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: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -593.675740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.675740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.115818 (E_RNA) where: Base-Base interactions energy: -429.442 where: short stacking energy: -166.326 Base-Backbone interact. energy: -0.009 local terms energy: -164.878955 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -592.934113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.934113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.289975 (E_RNA) where: Base-Base interactions energy: -427.959 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.291 local terms energy: -167.568844 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.529 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -582.035067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.035067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.299951 (E_RNA) where: Base-Base interactions energy: -423.717 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.042 local terms energy: -158.541124 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -49.082 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: 322 Temperature: 1.050000 Total energy: -536.286096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.286096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.332943 (E_RNA) where: Base-Base interactions energy: -393.006 where: short stacking energy: -143.862 Base-Backbone interact. energy: 1.130 local terms energy: -145.456383 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -42.272 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -530.992677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.992677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.613783 (E_RNA) where: Base-Base interactions energy: -390.235 where: short stacking energy: -144.091 Base-Backbone interact. energy: -0.332 local terms energy: -141.046580 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -36.697 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: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -508.280645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.280645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.581347 (E_RNA) where: Base-Base interactions energy: -371.313 where: short stacking energy: -138.705 Base-Backbone interact. energy: 1.241 local terms energy: -141.509855 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -497.107008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.107008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.146868 (E_RNA) where: Base-Base interactions energy: -363.378 where: short stacking energy: -133.203 Base-Backbone interact. energy: -1.260 local terms energy: -136.508465 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -488.659657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.659657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.940537 (E_RNA) where: Base-Base interactions energy: -359.398 where: short stacking energy: -133.440 Base-Backbone interact. energy: -0.734 local terms energy: -129.808008 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -35.925 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: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -476.177466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.177466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.387542 (E_RNA) where: Base-Base interactions energy: -370.270 where: short stacking energy: -134.057 Base-Backbone interact. energy: 0.199 local terms energy: -108.316296 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -466.756846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.756846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.062449 (E_RNA) where: Base-Base interactions energy: -352.526 where: short stacking energy: -128.879 Base-Backbone interact. energy: -0.450 local terms energy: -117.085971 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -590.353827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.353827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.913657 (E_RNA) where: Base-Base interactions energy: -428.655 where: short stacking energy: -162.786 Base-Backbone interact. energy: -0.013 local terms energy: -163.009011 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -586.439645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.439645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.493987 (E_RNA) where: Base-Base interactions energy: -429.155 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.013 local terms energy: -157.325853 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -580.672397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.672397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.801972 (E_RNA) where: Base-Base interactions energy: -420.945 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.013 local terms energy: -160.494187 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -531.628496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.628496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.953857 (E_RNA) where: Base-Base interactions energy: -386.675 where: short stacking energy: -137.463 Base-Backbone interact. energy: -0.278 local terms energy: -148.745635 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.745 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -529.458561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.458561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.710108 (E_RNA) where: Base-Base interactions energy: -388.976 where: short stacking energy: -148.506 Base-Backbone interact. energy: -1.108 local terms energy: -143.625972 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -512.997552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.997552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.606793 (E_RNA) where: Base-Base interactions energy: -374.289 where: short stacking energy: -132.338 Base-Backbone interact. energy: -1.044 local terms energy: -139.274119 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -40.695 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: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -490.445778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.445778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.074419 (E_RNA) where: Base-Base interactions energy: -364.334 where: short stacking energy: -131.951 Base-Backbone interact. energy: -0.215 local terms energy: -128.525885 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -482.269499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.269499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.288646 (E_RNA) where: Base-Base interactions energy: -359.592 where: short stacking energy: -136.644 Base-Backbone interact. energy: -0.785 local terms energy: -126.784334 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -35.668 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -476.572429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.572429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.139243 (E_RNA) where: Base-Base interactions energy: -358.647 where: short stacking energy: -132.273 Base-Backbone interact. energy: 0.394 local terms energy: -118.885564 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -492.783307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.783307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.069740 (E_RNA) where: Base-Base interactions energy: -362.641 where: short stacking energy: -128.950 Base-Backbone interact. energy: 0.193 local terms energy: -131.621350 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -593.266429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.266429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.834748 (E_RNA) where: Base-Base interactions energy: -427.398 where: short stacking energy: -165.056 Base-Backbone interact. energy: -0.002 local terms energy: -166.848705 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -590.998581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.998581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.329125 (E_RNA) where: Base-Base interactions energy: -429.423 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.001 local terms energy: -161.905029 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -50.918 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: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -581.823851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.823851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.254121 (E_RNA) where: Base-Base interactions energy: -425.074 where: short stacking energy: -162.782 Base-Backbone interact. energy: -0.002 local terms energy: -157.178376 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -532.887434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.887434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.764179 (E_RNA) where: Base-Base interactions energy: -383.158 where: short stacking energy: -139.029 Base-Backbone interact. energy: 0.076 local terms energy: -152.866441 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -515.855901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.855901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.323304 (E_RNA) where: Base-Base interactions energy: -387.199 where: short stacking energy: -149.279 Base-Backbone interact. energy: -0.696 local terms energy: -129.427562 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -508.821089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.821089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.337213 (E_RNA) where: Base-Base interactions energy: -374.193 where: short stacking energy: -137.672 Base-Backbone interact. energy: -0.679 local terms energy: -136.545993 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.081 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -494.552529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.552529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.565223 (E_RNA) where: Base-Base interactions energy: -370.179 where: short stacking energy: -134.067 Base-Backbone interact. energy: 3.827 local terms energy: -129.212414 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -35.226 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: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -466.178646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.178646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.231728 (E_RNA) where: Base-Base interactions energy: -351.250 where: short stacking energy: -126.055 Base-Backbone interact. energy: 1.249 local terms energy: -118.747624 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -511.379625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.379625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.293707 (E_RNA) where: Base-Base interactions energy: -367.677 where: short stacking energy: -129.055 Base-Backbone interact. energy: -1.770 local terms energy: -144.847128 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -479.860944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.860944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.902166 (E_RNA) where: Base-Base interactions energy: -363.467 where: short stacking energy: -135.031 Base-Backbone interact. energy: -0.221 local terms energy: -118.351856 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -598.736618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.736618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.995553 (E_RNA) where: Base-Base interactions energy: -432.928 where: short stacking energy: -167.441 Base-Backbone interact. energy: -0.158 local terms energy: -167.115382 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -585.984399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.984399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.511937 (E_RNA) where: Base-Base interactions energy: -427.657 where: short stacking energy: -162.139 Base-Backbone interact. energy: -0.164 local terms energy: -158.690403 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -52.064 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: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -582.873826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.873826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.419262 (E_RNA) where: Base-Base interactions energy: -433.952 where: short stacking energy: -161.913 Base-Backbone interact. energy: -0.001 local terms energy: -149.467215 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -48.591 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: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -536.510304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.510304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.449543 (E_RNA) where: Base-Base interactions energy: -397.946 where: short stacking energy: -143.811 Base-Backbone interact. energy: -0.754 local terms energy: -142.750150 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 4.939 (S_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: 325 Temperature: 1.100000 Total energy: -526.975966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.975966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.302101 (E_RNA) where: Base-Base interactions energy: -385.954 where: short stacking energy: -144.857 Base-Backbone interact. energy: -1.512 local terms energy: -143.232420 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -505.615394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.615394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.185351 (E_RNA) where: Base-Base interactions energy: -382.973 where: short stacking energy: -141.578 Base-Backbone interact. energy: 1.101 local terms energy: -127.313149 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -510.150262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.150262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.148016 (E_RNA) where: Base-Base interactions energy: -385.712 where: short stacking energy: -143.029 Base-Backbone interact. energy: -0.802 local terms energy: -129.144895 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.511 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -497.483274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.483274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.797600 (E_RNA) where: Base-Base interactions energy: -365.305 where: short stacking energy: -132.882 Base-Backbone interact. energy: 0.203 local terms energy: -133.695818 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -467.180613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.180613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.810783 (E_RNA) where: Base-Base interactions energy: -343.739 where: short stacking energy: -122.798 Base-Backbone interact. energy: 1.866 local terms energy: -127.285751 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -487.904998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.904998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.724829 (E_RNA) where: Base-Base interactions energy: -367.823 where: short stacking energy: -134.790 Base-Backbone interact. energy: -0.951 local terms energy: -122.950651 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -592.328985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.328985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.536385 (E_RNA) where: Base-Base interactions energy: -433.893 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.122 local terms energy: -158.520693 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -583.413020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.413020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.863541 (E_RNA) where: Base-Base interactions energy: -424.124 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.041 local terms energy: -160.053745 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -584.541938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.541938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.270254 (E_RNA) where: Base-Base interactions energy: -425.805 where: short stacking energy: -164.045 Base-Backbone interact. energy: -0.007 local terms energy: -159.458332 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -542.885528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.885528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.435276 (E_RNA) where: Base-Base interactions energy: -401.268 where: short stacking energy: -151.308 Base-Backbone interact. energy: 1.465 local terms energy: -143.704246 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -512.462937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.462937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.887152 (E_RNA) where: Base-Base interactions energy: -376.814 where: short stacking energy: -137.796 Base-Backbone interact. energy: -2.071 local terms energy: -137.002909 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -504.260819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.260819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.297248 (E_RNA) where: Base-Base interactions energy: -385.403 where: short stacking energy: -144.270 Base-Backbone interact. energy: -0.666 local terms energy: -119.228833 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -36.031 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: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -507.254307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.254307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.253977 (E_RNA) where: Base-Base interactions energy: -371.419 where: short stacking energy: -129.394 Base-Backbone interact. energy: -1.537 local terms energy: -138.298019 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -37.193 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: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -499.549893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.549893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.157051 (E_RNA) where: Base-Base interactions energy: -382.646 where: short stacking energy: -148.472 Base-Backbone interact. energy: 4.899 local terms energy: -124.410058 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -485.959966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.959966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.198033 (E_RNA) where: Base-Base interactions energy: -373.718 where: short stacking energy: -139.860 Base-Backbone interact. energy: -2.163 local terms energy: -112.611015 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -469.420726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.420726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.085031 (E_RNA) where: Base-Base interactions energy: -352.859 where: short stacking energy: -129.049 Base-Backbone interact. energy: 4.176 local terms energy: -123.241533 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -596.451764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.451764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.721892 (E_RNA) where: Base-Base interactions energy: -427.992 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.048 local terms energy: -168.682222 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -583.138743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.138743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.586537 (E_RNA) where: Base-Base interactions energy: -425.365 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.004 local terms energy: -158.218032 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -592.911406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.911406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.263674 (E_RNA) where: Base-Base interactions energy: -422.270 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.228 local terms energy: -171.332706 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -546.772287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.772287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.112240 (E_RNA) where: Base-Base interactions energy: -396.545 where: short stacking energy: -151.610 Base-Backbone interact. energy: -1.732 local terms energy: -149.834753 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -513.648646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.648646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.894729 (E_RNA) where: Base-Base interactions energy: -383.474 where: short stacking energy: -137.911 Base-Backbone interact. energy: 2.312 local terms energy: -133.732574 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -502.979046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.979046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.989842 (E_RNA) where: Base-Base interactions energy: -373.537 where: short stacking energy: -135.637 Base-Backbone interact. energy: -0.570 local terms energy: -129.882897 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -504.604761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.604761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.004655 (E_RNA) where: Base-Base interactions energy: -373.680 where: short stacking energy: -132.618 Base-Backbone interact. energy: -0.369 local terms energy: -136.766127 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -495.456811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.456811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.945755 (E_RNA) where: Base-Base interactions energy: -372.676 where: short stacking energy: -133.547 Base-Backbone interact. energy: -0.023 local terms energy: -125.246551 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 2.489 (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: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -494.804660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.804660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.440893 (E_RNA) where: Base-Base interactions energy: -360.819 where: short stacking energy: -137.466 Base-Backbone interact. energy: -0.758 local terms energy: -137.863732 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -460.500421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.500421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.261446 (E_RNA) where: Base-Base interactions energy: -338.130 where: short stacking energy: -121.893 Base-Backbone interact. energy: 2.090 local terms energy: -128.220765 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -592.661118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.661118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.056459 (E_RNA) where: Base-Base interactions energy: -428.483 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.157 local terms energy: -164.416989 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -590.487676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.487676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.750403 (E_RNA) where: Base-Base interactions energy: -434.391 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.002 local terms energy: -156.356853 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -49.887 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: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -586.526265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.526265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.732214 (E_RNA) where: Base-Base interactions energy: -429.578 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.004 local terms energy: -157.149868 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -51.197 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: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -540.621445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.621445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.568449 (E_RNA) where: Base-Base interactions energy: -401.609 where: short stacking energy: -148.071 Base-Backbone interact. energy: 0.738 local terms energy: -140.696713 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -40.814 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: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -515.007192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.007192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.994707 (E_RNA) where: Base-Base interactions energy: -377.587 where: short stacking energy: -146.194 Base-Backbone interact. energy: 3.861 local terms energy: -143.268294 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -517.376888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.376888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.613674 (E_RNA) where: Base-Base interactions energy: -385.102 where: short stacking energy: -142.685 Base-Backbone interact. energy: 0.241 local terms energy: -133.753159 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -40.194 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: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -499.521650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.521650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.297164 (E_RNA) where: Base-Base interactions energy: -369.121 where: short stacking energy: -137.852 Base-Backbone interact. energy: -0.249 local terms energy: -134.545923 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.619 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -495.839121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.839121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.361618 (E_RNA) where: Base-Base interactions energy: -366.910 where: short stacking energy: -137.184 Base-Backbone interact. energy: 2.246 local terms energy: -139.180076 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.482 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -458.012322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.012322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.401463 (E_RNA) where: Base-Base interactions energy: -347.880 where: short stacking energy: -123.461 Base-Backbone interact. energy: 0.214 local terms energy: -111.734822 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -30.260 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -491.437944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.437944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.480120 (E_RNA) where: Base-Base interactions energy: -364.144 where: short stacking energy: -134.826 Base-Backbone interact. energy: -1.131 local terms energy: -132.204527 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -585.320683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.320683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.505342 (E_RNA) where: Base-Base interactions energy: -423.539 where: short stacking energy: -159.329 Base-Backbone interact. energy: -0.082 local terms energy: -161.884680 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -585.017225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.017225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.272758 (E_RNA) where: Base-Base interactions energy: -424.992 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.002 local terms energy: -160.278749 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -50.242 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: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -575.138702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.138702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.628513 (E_RNA) where: Base-Base interactions energy: -424.428 where: short stacking energy: -163.118 Base-Backbone interact. energy: -0.001 local terms energy: -152.127308 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -528.350543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.350543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.514314 (E_RNA) where: Base-Base interactions energy: -389.057 where: short stacking energy: -145.032 Base-Backbone interact. energy: 0.284 local terms energy: -142.740472 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -41.712 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -505.134918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.134918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.989079 (E_RNA) where: Base-Base interactions energy: -379.667 where: short stacking energy: -142.108 Base-Backbone interact. energy: -0.260 local terms energy: -126.492046 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -519.885901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.885901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.444623 (E_RNA) where: Base-Base interactions energy: -387.278 where: short stacking energy: -141.157 Base-Backbone interact. energy: -0.547 local terms energy: -133.770651 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -40.811 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -499.272566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.272566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.210459 (E_RNA) where: Base-Base interactions energy: -370.816 where: short stacking energy: -135.062 Base-Backbone interact. energy: 0.424 local terms energy: -130.818312 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -488.655635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.655635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.894884 (E_RNA) where: Base-Base interactions energy: -365.896 where: short stacking energy: -130.903 Base-Backbone interact. energy: 0.305 local terms energy: -129.599201 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 6.239 (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: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -467.492669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.492669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.581710 (E_RNA) where: Base-Base interactions energy: -341.048 where: short stacking energy: -129.112 Base-Backbone interact. energy: 0.739 local terms energy: -134.885090 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -487.836877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.836877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.178618 (E_RNA) where: Base-Base interactions energy: -357.647 where: short stacking energy: -136.691 Base-Backbone interact. energy: -1.536 local terms energy: -132.996150 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -594.486601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.486601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.914545 (E_RNA) where: Base-Base interactions energy: -428.411 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.632 local terms energy: -166.077687 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -593.198453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.198453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.395455 (E_RNA) where: Base-Base interactions energy: -431.659 where: short stacking energy: -168.150 Base-Backbone interact. energy: -0.001 local terms energy: -161.735911 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -51.069 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: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -576.302211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.302211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.605274 (E_RNA) where: Base-Base interactions energy: -420.836 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.044 local terms energy: -157.084140 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -530.198029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.198029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.815015 (E_RNA) where: Base-Base interactions energy: -385.753 where: short stacking energy: -141.620 Base-Backbone interact. energy: -1.680 local terms energy: -147.002830 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -529.761398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.761398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.597173 (E_RNA) where: Base-Base interactions energy: -390.448 where: short stacking energy: -141.276 Base-Backbone interact. energy: -0.791 local terms energy: -141.903620 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -509.316205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.316205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.963150 (E_RNA) where: Base-Base interactions energy: -371.035 where: short stacking energy: -139.036 Base-Backbone interact. energy: -0.461 local terms energy: -140.467244 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -38.329 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: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -490.457941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.457941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.196947 (E_RNA) where: Base-Base interactions energy: -361.132 where: short stacking energy: -130.422 Base-Backbone interact. energy: 1.421 local terms energy: -133.485104 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -507.351739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.351739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.099483 (E_RNA) where: Base-Base interactions energy: -370.745 where: short stacking energy: -141.119 Base-Backbone interact. energy: 0.456 local terms energy: -141.912335 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -486.799017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.799017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.269901 (E_RNA) where: Base-Base interactions energy: -360.762 where: short stacking energy: -133.821 Base-Backbone interact. energy: -0.639 local terms energy: -126.868519 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -476.714030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.714030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.185081 (E_RNA) where: Base-Base interactions energy: -350.975 where: short stacking energy: -130.513 Base-Backbone interact. energy: -1.708 local terms energy: -128.502180 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 4.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -591.351989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.351989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.535997 (E_RNA) where: Base-Base interactions energy: -433.502 where: short stacking energy: -168.801 Base-Backbone interact. energy: -0.213 local terms energy: -157.821336 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -51.561 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: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -590.586395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.586395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.701539 (E_RNA) where: Base-Base interactions energy: -432.619 where: short stacking energy: -169.270 Base-Backbone interact. energy: -0.002 local terms energy: -158.080046 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -51.017 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: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -577.117582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.117582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.855269 (E_RNA) where: Base-Base interactions energy: -425.763 where: short stacking energy: -164.429 Base-Backbone interact. energy: -0.000 local terms energy: -152.091621 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -529.801376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.801376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.194972 (E_RNA) where: Base-Base interactions energy: -381.670 where: short stacking energy: -141.429 Base-Backbone interact. energy: -0.924 local terms energy: -150.600798 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -527.590422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.590422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.276677 (E_RNA) where: Base-Base interactions energy: -386.710 where: short stacking energy: -139.244 Base-Backbone interact. energy: -1.059 local terms energy: -142.496310 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -506.633995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.633995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.586421 (E_RNA) where: Base-Base interactions energy: -380.401 where: short stacking energy: -144.527 Base-Backbone interact. energy: 3.226 local terms energy: -132.411194 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -32.551 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: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -493.647956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.647956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.169654 (E_RNA) where: Base-Base interactions energy: -368.953 where: short stacking energy: -131.578 Base-Backbone interact. energy: 1.391 local terms energy: -129.607911 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -38.219 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: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -496.260445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.260445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.137641 (E_RNA) where: Base-Base interactions energy: -368.173 where: short stacking energy: -138.211 Base-Backbone interact. energy: -0.666 local terms energy: -131.298537 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -38.152 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: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -506.952125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.952125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.348326 (E_RNA) where: Base-Base interactions energy: -373.019 where: short stacking energy: -140.488 Base-Backbone interact. energy: -0.773 local terms energy: -137.743591 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -482.524204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.524204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.567945 (E_RNA) where: Base-Base interactions energy: -355.514 where: short stacking energy: -130.365 Base-Backbone interact. energy: 0.925 local terms energy: -131.979436 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -38.553 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: 332 Temperature: 0.900000 Total energy: -600.538715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.538715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.675294 (E_RNA) where: Base-Base interactions energy: -431.995 where: short stacking energy: -168.968 Base-Backbone interact. energy: -0.239 local terms energy: -168.441833 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -584.979625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.979625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.702462 (E_RNA) where: Base-Base interactions energy: -424.454 where: short stacking energy: -158.193 Base-Backbone interact. energy: -0.003 local terms energy: -161.245540 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -578.917088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.917088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.204660 (E_RNA) where: Base-Base interactions energy: -418.958 where: short stacking energy: -156.939 Base-Backbone interact. energy: -0.002 local terms energy: -160.245239 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -526.864528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.864528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.878862 (E_RNA) where: Base-Base interactions energy: -383.453 where: short stacking energy: -134.122 Base-Backbone interact. energy: -0.805 local terms energy: -143.620586 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -507.228152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.228152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.634805 (E_RNA) where: Base-Base interactions energy: -375.276 where: short stacking energy: -136.576 Base-Backbone interact. energy: -0.103 local terms energy: -133.529011 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -508.694372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.694372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.236877 (E_RNA) where: Base-Base interactions energy: -375.684 where: short stacking energy: -141.512 Base-Backbone interact. energy: 0.760 local terms energy: -135.312792 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -501.810346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.810346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.607899 (E_RNA) where: Base-Base interactions energy: -372.188 where: short stacking energy: -129.382 Base-Backbone interact. energy: -0.674 local terms energy: -131.745618 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -502.670435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.670435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.236667 (E_RNA) where: Base-Base interactions energy: -368.886 where: short stacking energy: -138.252 Base-Backbone interact. energy: 4.487 local terms energy: -139.838437 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -36.571 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: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -496.123347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.123347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.827910 (E_RNA) where: Base-Base interactions energy: -365.135 where: short stacking energy: -134.866 Base-Backbone interact. energy: 1.173 local terms energy: -133.865451 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -479.090629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.090629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.011786 (E_RNA) where: Base-Base interactions energy: -367.827 where: short stacking energy: -134.635 Base-Backbone interact. energy: -0.365 local terms energy: -119.558203 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.738 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -595.185307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.185307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.532964 (E_RNA) where: Base-Base interactions energy: -432.691 where: short stacking energy: -166.429 Base-Backbone interact. energy: -0.000 local terms energy: -162.841829 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -583.933697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.933697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.849308 (E_RNA) where: Base-Base interactions energy: -426.365 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.004 local terms energy: -159.073600 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -579.746089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.746089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.684961 (E_RNA) where: Base-Base interactions energy: -417.960 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.001 local terms energy: -163.046836 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -528.787263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.787263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.118706 (E_RNA) where: Base-Base interactions energy: -390.385 where: short stacking energy: -146.412 Base-Backbone interact. energy: 0.793 local terms energy: -141.541845 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 2.331 (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: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -530.569836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.569836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.926152 (E_RNA) where: Base-Base interactions energy: -397.988 where: short stacking energy: -148.622 Base-Backbone interact. energy: 3.944 local terms energy: -136.882133 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -36.033 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: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -502.794614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.794614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.298548 (E_RNA) where: Base-Base interactions energy: -376.577 where: short stacking energy: -139.045 Base-Backbone interact. energy: 5.239 local terms energy: -131.960403 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -39.166 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: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -496.109898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.109898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.818075 (E_RNA) where: Base-Base interactions energy: -372.727 where: short stacking energy: -140.022 Base-Backbone interact. energy: -0.420 local terms energy: -123.671500 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -483.613175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.613175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.595748 (E_RNA) where: Base-Base interactions energy: -371.525 where: short stacking energy: -135.015 Base-Backbone interact. energy: -0.202 local terms energy: -112.868518 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -34.588 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -478.314844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.314844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.324736 (E_RNA) where: Base-Base interactions energy: -349.229 where: short stacking energy: -131.859 Base-Backbone interact. energy: 0.375 local terms energy: -132.470701 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -463.228888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.228888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.502012 (E_RNA) where: Base-Base interactions energy: -358.828 where: short stacking energy: -128.324 Base-Backbone interact. energy: -1.511 local terms energy: -107.653349 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -597.518053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.518053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.834636 (E_RNA) where: Base-Base interactions energy: -431.334 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.001 local terms energy: -166.500131 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -584.637948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.637948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.771100 (E_RNA) where: Base-Base interactions energy: -430.574 where: short stacking energy: -166.622 Base-Backbone interact. energy: -0.001 local terms energy: -154.196081 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -49.418 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: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -538.922405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.922405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.687201 (E_RNA) where: Base-Base interactions energy: -401.322 where: short stacking energy: -144.268 Base-Backbone interact. energy: 0.854 local terms energy: -140.043784 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -577.171264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.171264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.492891 (E_RNA) where: Base-Base interactions energy: -417.242 where: short stacking energy: -160.061 Base-Backbone interact. energy: 2.574 local terms energy: -162.825519 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -522.232906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.232906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.843142 (E_RNA) where: Base-Base interactions energy: -385.136 where: short stacking energy: -142.126 Base-Backbone interact. energy: 0.119 local terms energy: -137.825700 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -516.967332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.967332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.399590 (E_RNA) where: Base-Base interactions energy: -388.190 where: short stacking energy: -139.137 Base-Backbone interact. energy: 6.740 local terms energy: -135.950135 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -505.305987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.305987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.065952 (E_RNA) where: Base-Base interactions energy: -365.911 where: short stacking energy: -135.344 Base-Backbone interact. energy: 0.531 local terms energy: -143.686497 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -494.648413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.648413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.487687 (E_RNA) where: Base-Base interactions energy: -368.184 where: short stacking energy: -136.786 Base-Backbone interact. energy: -0.813 local terms energy: -128.490823 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -38.337 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -486.428681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.428681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.842545 (E_RNA) where: Base-Base interactions energy: -355.838 where: short stacking energy: -118.327 Base-Backbone interact. energy: -0.423 local terms energy: -132.537547 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -35.367 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -481.088579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.088579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.563369 (E_RNA) where: Base-Base interactions energy: -341.892 where: short stacking energy: -120.008 Base-Backbone interact. energy: 0.067 local terms energy: -141.738569 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -41.597 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: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -603.308469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.308469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.518004 (E_RNA) where: Base-Base interactions energy: -433.362 where: short stacking energy: -170.896 Base-Backbone interact. energy: -0.001 local terms energy: -170.155380 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -50.516 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: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -582.985969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.985969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.807178 (E_RNA) where: Base-Base interactions energy: -419.401 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.001 local terms energy: -164.404597 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -50.541 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: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -537.215879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.215879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.535849 (E_RNA) where: Base-Base interactions energy: -404.527 where: short stacking energy: -144.389 Base-Backbone interact. energy: 0.774 local terms energy: -135.358095 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -570.867509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.867509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.922766 (E_RNA) where: Base-Base interactions energy: -408.997 where: short stacking energy: -156.242 Base-Backbone interact. energy: -0.009 local terms energy: -164.188536 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -521.102264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.102264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.485587 (E_RNA) where: Base-Base interactions energy: -384.462 where: short stacking energy: -145.873 Base-Backbone interact. energy: 0.929 local terms energy: -143.952640 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -514.964195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.964195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.473595 (E_RNA) where: Base-Base interactions energy: -386.649 where: short stacking energy: -133.801 Base-Backbone interact. energy: -0.318 local terms energy: -129.506571 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -519.066227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.066227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.571579 (E_RNA) where: Base-Base interactions energy: -387.208 where: short stacking energy: -139.808 Base-Backbone interact. energy: 2.496 local terms energy: -135.858712 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -38.429 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: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -503.951452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.951452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.130378 (E_RNA) where: Base-Base interactions energy: -366.950 where: short stacking energy: -138.798 Base-Backbone interact. energy: 0.326 local terms energy: -139.079265 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -498.534903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.534903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.617374 (E_RNA) where: Base-Base interactions energy: -365.213 where: short stacking energy: -132.841 Base-Backbone interact. energy: 2.464 local terms energy: -137.867907 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -489.150895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.150895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.550446 (E_RNA) where: Base-Base interactions energy: -360.523 where: short stacking energy: -135.864 Base-Backbone interact. energy: 0.374 local terms energy: -130.400903 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -597.374722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.374722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.755278 (E_RNA) where: Base-Base interactions energy: -432.961 where: short stacking energy: -165.739 Base-Backbone interact. energy: -0.000 local terms energy: -164.803478 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.381 (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: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -589.188254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.188254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.087032 (E_RNA) where: Base-Base interactions energy: -416.519 where: short stacking energy: -163.239 Base-Backbone interact. energy: -0.156 local terms energy: -173.412159 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -51.354 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: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -567.305415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.305415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.926280 (E_RNA) where: Base-Base interactions energy: -413.372 where: short stacking energy: -159.950 Base-Backbone interact. energy: -0.003 local terms energy: -158.390786 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.839 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -524.174492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.174492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.017757 (E_RNA) where: Base-Base interactions energy: -386.778 where: short stacking energy: -140.256 Base-Backbone interact. energy: -0.630 local terms energy: -138.115826 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -34.003 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -524.695643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.695643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.698719 (E_RNA) where: Base-Base interactions energy: -389.649 where: short stacking energy: -135.743 Base-Backbone interact. energy: -1.111 local terms energy: -136.938696 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -37.020 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: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -514.312429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.312429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.840225 (E_RNA) where: Base-Base interactions energy: -370.644 where: short stacking energy: -135.938 Base-Backbone interact. energy: -0.277 local terms energy: -145.919096 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -525.047720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.047720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.578335 (E_RNA) where: Base-Base interactions energy: -392.014 where: short stacking energy: -144.608 Base-Backbone interact. energy: -0.875 local terms energy: -132.689282 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -41.430 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: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -488.990388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.990388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.129465 (E_RNA) where: Base-Base interactions energy: -361.521 where: short stacking energy: -128.149 Base-Backbone interact. energy: 1.526 local terms energy: -135.133710 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 6.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -473.322824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.322824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.263223 (E_RNA) where: Base-Base interactions energy: -336.118 where: short stacking energy: -126.530 Base-Backbone interact. energy: 1.668 local terms energy: -143.813259 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -482.164559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.164559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.080661 (E_RNA) where: Base-Base interactions energy: -353.050 where: short stacking energy: -131.992 Base-Backbone interact. energy: -0.081 local terms energy: -130.949102 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -592.550525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.550525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.887341 (E_RNA) where: Base-Base interactions energy: -435.505 where: short stacking energy: -170.911 Base-Backbone interact. energy: -0.241 local terms energy: -157.823819 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -585.701671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.701671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.832540 (E_RNA) where: Base-Base interactions energy: -428.496 where: short stacking energy: -160.991 Base-Backbone interact. energy: -0.001 local terms energy: -160.977716 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.642 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -585.172432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.172432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.577305 (E_RNA) where: Base-Base interactions energy: -423.321 where: short stacking energy: -165.408 Base-Backbone interact. energy: -0.001 local terms energy: -162.255134 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -51.819 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: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -521.096644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.096644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.430031 (E_RNA) where: Base-Base interactions energy: -375.572 where: short stacking energy: -138.359 Base-Backbone interact. energy: -1.323 local terms energy: -147.535339 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -535.059117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.059117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.561118 (E_RNA) where: Base-Base interactions energy: -395.679 where: short stacking energy: -151.471 Base-Backbone interact. energy: -0.342 local terms energy: -141.176243 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -519.237135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.237135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.631390 (E_RNA) where: Base-Base interactions energy: -380.279 where: short stacking energy: -140.336 Base-Backbone interact. energy: -0.591 local terms energy: -140.328568 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -515.709057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.709057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.448761 (E_RNA) where: Base-Base interactions energy: -376.885 where: short stacking energy: -136.523 Base-Backbone interact. energy: 1.754 local terms energy: -143.317692 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -502.054872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.054872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.568701 (E_RNA) where: Base-Base interactions energy: -376.439 where: short stacking energy: -138.929 Base-Backbone interact. energy: -1.664 local terms energy: -124.465548 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -37.431 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: 337 Temperature: 1.300000 Total energy: -471.905740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.905740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.858538 (E_RNA) where: Base-Base interactions energy: -345.356 where: short stacking energy: -132.978 Base-Backbone interact. energy: -0.112 local terms energy: -129.390180 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -478.359960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.359960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.132235 (E_RNA) where: Base-Base interactions energy: -354.873 where: short stacking energy: -130.623 Base-Backbone interact. energy: 3.278 local terms energy: -130.537414 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -595.915825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.915825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.043507 (E_RNA) where: Base-Base interactions energy: -433.115 where: short stacking energy: -169.761 Base-Backbone interact. energy: -0.001 local terms energy: -162.926725 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -582.558171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.558171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.728408 (E_RNA) where: Base-Base interactions energy: -427.714 where: short stacking energy: -167.148 Base-Backbone interact. energy: -0.005 local terms energy: -155.967155 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -589.376743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.376743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.549406 (E_RNA) where: Base-Base interactions energy: -423.027 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.240 local terms energy: -166.286582 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 0.173 (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: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -524.011378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.011378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.938918 (E_RNA) where: Base-Base interactions energy: -395.800 where: short stacking energy: -141.997 Base-Backbone interact. energy: -0.333 local terms energy: -130.805504 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -524.094585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.094585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.515603 (E_RNA) where: Base-Base interactions energy: -382.092 where: short stacking energy: -143.891 Base-Backbone interact. energy: 2.982 local terms energy: -147.406028 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -517.952842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.952842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.565656 (E_RNA) where: Base-Base interactions energy: -386.558 where: short stacking energy: -143.121 Base-Backbone interact. energy: -0.252 local terms energy: -131.755767 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -503.813478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.813478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.443773 (E_RNA) where: Base-Base interactions energy: -369.563 where: short stacking energy: -137.557 Base-Backbone interact. energy: 0.032 local terms energy: -134.912231 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -41.155 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: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -491.928784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.928784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.422659 (E_RNA) where: Base-Base interactions energy: -361.035 where: short stacking energy: -134.711 Base-Backbone interact. energy: 0.675 local terms energy: -135.062040 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -36.651 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: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -490.715260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.715260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.511564 (E_RNA) where: Base-Base interactions energy: -362.522 where: short stacking energy: -127.533 Base-Backbone interact. energy: -0.789 local terms energy: -129.201016 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -466.075247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.075247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.496945 (E_RNA) where: Base-Base interactions energy: -358.477 where: short stacking energy: -134.801 Base-Backbone interact. energy: 0.655 local terms energy: -111.675140 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -33.528 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: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -594.493147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.493147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.891628 (E_RNA) where: Base-Base interactions energy: -430.143 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.001 local terms energy: -165.160830 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -586.654079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.654079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.814453 (E_RNA) where: Base-Base interactions energy: -422.833 where: short stacking energy: -159.601 Base-Backbone interact. energy: -0.002 local terms energy: -163.979555 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -49.022 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: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -578.600893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.600893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.266270 (E_RNA) where: Base-Base interactions energy: -432.566 where: short stacking energy: -171.160 Base-Backbone interact. energy: -0.240 local terms energy: -146.459816 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -48.661 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: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -531.733906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.733906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.539102 (E_RNA) where: Base-Base interactions energy: -388.790 where: short stacking energy: -139.283 Base-Backbone interact. energy: -0.454 local terms energy: -144.295372 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -531.753093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.753093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.335423 (E_RNA) where: Base-Base interactions energy: -395.049 where: short stacking energy: -147.148 Base-Backbone interact. energy: 3.526 local terms energy: -140.943323 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -521.832815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.832815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.858758 (E_RNA) where: Base-Base interactions energy: -389.235 where: short stacking energy: -146.557 Base-Backbone interact. energy: 2.473 local terms energy: -136.097258 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -40.615 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: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -504.715619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.715619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.519857 (E_RNA) where: Base-Base interactions energy: -370.612 where: short stacking energy: -130.841 Base-Backbone interact. energy: 0.179 local terms energy: -136.004852 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -488.021220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.021220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.467366 (E_RNA) where: Base-Base interactions energy: -361.604 where: short stacking energy: -135.651 Base-Backbone interact. energy: 0.337 local terms energy: -130.200161 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -474.812796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.812796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.336491 (E_RNA) where: Base-Base interactions energy: -357.008 where: short stacking energy: -124.895 Base-Backbone interact. energy: 0.754 local terms energy: -121.082520 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -487.049627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.049627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.232184 (E_RNA) where: Base-Base interactions energy: -352.549 where: short stacking energy: -127.661 Base-Backbone interact. energy: -1.157 local terms energy: -135.526309 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -592.710060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.710060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.164339 (E_RNA) where: Base-Base interactions energy: -428.615 where: short stacking energy: -160.389 Base-Backbone interact. energy: -0.001 local terms energy: -164.548430 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -597.164648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.164648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.294833 (E_RNA) where: Base-Base interactions energy: -430.658 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.001 local terms energy: -166.635394 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -51.494 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: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -585.870551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.870551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.056458 (E_RNA) where: Base-Base interactions energy: -418.961 where: short stacking energy: -164.437 Base-Backbone interact. energy: -0.578 local terms energy: -167.003860 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -527.293378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.293378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.319337 (E_RNA) where: Base-Base interactions energy: -386.452 where: short stacking energy: -139.541 Base-Backbone interact. energy: 2.716 local terms energy: -145.582996 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -40.897 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: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -543.623506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.623506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.852088 (E_RNA) where: Base-Base interactions energy: -402.609 where: short stacking energy: -148.016 Base-Backbone interact. energy: -0.852 local terms energy: -142.391460 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -527.212149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.212149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.217506 (E_RNA) where: Base-Base interactions energy: -388.901 where: short stacking energy: -139.777 Base-Backbone interact. energy: 0.404 local terms energy: -142.720498 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -510.215060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.215060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.834620 (E_RNA) where: Base-Base interactions energy: -375.073 where: short stacking energy: -138.322 Base-Backbone interact. energy: -1.020 local terms energy: -134.741660 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -39.996 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: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -493.329762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.329762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.779135 (E_RNA) where: Base-Base interactions energy: -366.393 where: short stacking energy: -138.069 Base-Backbone interact. energy: -0.377 local terms energy: -128.008617 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -475.608705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.608705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.389458 (E_RNA) where: Base-Base interactions energy: -350.281 where: short stacking energy: -123.236 Base-Backbone interact. energy: 2.793 local terms energy: -130.902248 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -40.549 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -471.764726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.764726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.389608 (E_RNA) where: Base-Base interactions energy: -356.840 where: short stacking energy: -126.218 Base-Backbone interact. energy: -0.281 local terms energy: -116.268991 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -33.020 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: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -595.727229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.727229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.165769 (E_RNA) where: Base-Base interactions energy: -427.476 where: short stacking energy: -166.773 Base-Backbone interact. energy: 0.167 local terms energy: -169.156845 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -582.237441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.237441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.142103 (E_RNA) where: Base-Base interactions energy: -422.091 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.034 local terms energy: -161.017205 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -588.404491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.404491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.722715 (E_RNA) where: Base-Base interactions energy: -427.329 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.001 local terms energy: -161.392748 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -50.771 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: 341 Temperature: 1.050000 Total energy: -528.518807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.518807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.342882 (E_RNA) where: Base-Base interactions energy: -385.469 where: short stacking energy: -146.682 Base-Backbone interact. energy: 1.746 local terms energy: -145.619972 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -40.646 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: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -515.193798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.193798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.251109 (E_RNA) where: Base-Base interactions energy: -375.665 where: short stacking energy: -137.985 Base-Backbone interact. energy: -0.491 local terms energy: -146.023516 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.928 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -526.004565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.004565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.915231 (E_RNA) where: Base-Base interactions energy: -398.886 where: short stacking energy: -146.101 Base-Backbone interact. energy: 4.781 local terms energy: -132.850503 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -491.494508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.494508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.657974 (E_RNA) where: Base-Base interactions energy: -360.337 where: short stacking energy: -128.146 Base-Backbone interact. energy: 0.661 local terms energy: -132.981693 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -507.023701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.023701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.751079 (E_RNA) where: Base-Base interactions energy: -367.150 where: short stacking energy: -136.144 Base-Backbone interact. energy: -0.522 local terms energy: -141.078776 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -485.808109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.808109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.681793 (E_RNA) where: Base-Base interactions energy: -349.662 where: short stacking energy: -128.272 Base-Backbone interact. energy: -0.191 local terms energy: -137.829540 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -492.986156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.986156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.459456 (E_RNA) where: Base-Base interactions energy: -379.475 where: short stacking energy: -141.639 Base-Backbone interact. energy: 0.758 local terms energy: -118.742600 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -37.469 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: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -594.624604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.624604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.961286 (E_RNA) where: Base-Base interactions energy: -436.714 where: short stacking energy: -164.402 Base-Backbone interact. energy: -0.002 local terms energy: -158.244917 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -51.717 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: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -589.843574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.843574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.088851 (E_RNA) where: Base-Base interactions energy: -428.301 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.006 local terms energy: -161.781768 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -591.481896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.481896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.800109 (E_RNA) where: Base-Base interactions energy: -422.781 where: short stacking energy: -159.527 Base-Backbone interact. energy: -0.003 local terms energy: -169.535789 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -519.287397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.287397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.261698 (E_RNA) where: Base-Base interactions energy: -390.686 where: short stacking energy: -147.107 Base-Backbone interact. energy: 1.210 local terms energy: -131.785936 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -520.346693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.346693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.977995 (E_RNA) where: Base-Base interactions energy: -378.877 where: short stacking energy: -144.697 Base-Backbone interact. energy: -1.445 local terms energy: -142.550220 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -500.820243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.820243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.398355 (E_RNA) where: Base-Base interactions energy: -365.591 where: short stacking energy: -134.148 Base-Backbone interact. energy: -0.285 local terms energy: -136.928784 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -512.460702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.460702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.772906 (E_RNA) where: Base-Base interactions energy: -373.498 where: short stacking energy: -133.011 Base-Backbone interact. energy: -0.371 local terms energy: -140.903752 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -489.925510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.925510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.788066 (E_RNA) where: Base-Base interactions energy: -366.846 where: short stacking energy: -127.719 Base-Backbone interact. energy: -0.106 local terms energy: -123.835665 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -478.973859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.973859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.418635 (E_RNA) where: Base-Base interactions energy: -358.106 where: short stacking energy: -127.180 Base-Backbone interact. energy: 0.673 local terms energy: -123.985687 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -485.819187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.819187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.309750 (E_RNA) where: Base-Base interactions energy: -374.601 where: short stacking energy: -138.608 Base-Backbone interact. energy: -0.593 local terms energy: -112.115855 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -35.647 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: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -593.550190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.550190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.990005 (E_RNA) where: Base-Base interactions energy: -431.870 where: short stacking energy: -166.019 Base-Backbone interact. energy: -0.122 local terms energy: -161.997926 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -48.834 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: 343 Temperature: 0.950000 Total energy: -588.502589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.502589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.832012 (E_RNA) where: Base-Base interactions energy: -422.174 where: short stacking energy: -158.206 Base-Backbone interact. energy: -0.280 local terms energy: -166.378328 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -578.107004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.107004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.455369 (E_RNA) where: Base-Base interactions energy: -419.354 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.018 local terms energy: -160.117400 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -527.638672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.638672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.080323 (E_RNA) where: Base-Base interactions energy: -385.176 where: short stacking energy: -139.129 Base-Backbone interact. energy: 1.429 local terms energy: -145.514105 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -518.622586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.622586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.181404 (E_RNA) where: Base-Base interactions energy: -375.814 where: short stacking energy: -144.719 Base-Backbone interact. energy: -1.547 local terms energy: -143.820058 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -517.687280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.687280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.316539 (E_RNA) where: Base-Base interactions energy: -385.553 where: short stacking energy: -136.278 Base-Backbone interact. energy: -0.479 local terms energy: -132.284452 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -39.789 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: 343 Temperature: 1.200000 Total energy: -506.947596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.947596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.289416 (E_RNA) where: Base-Base interactions energy: -374.854 where: short stacking energy: -140.457 Base-Backbone interact. energy: -0.349 local terms energy: -133.085731 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -481.883944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.883944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.854638 (E_RNA) where: Base-Base interactions energy: -357.116 where: short stacking energy: -128.148 Base-Backbone interact. energy: 3.453 local terms energy: -129.191027 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -486.581500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.581500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.615075 (E_RNA) where: Base-Base interactions energy: -367.608 where: short stacking energy: -135.259 Base-Backbone interact. energy: -0.625 local terms energy: -121.174224 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.793 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -482.224843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.224843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.775453 (E_RNA) where: Base-Base interactions energy: -356.509 where: short stacking energy: -130.730 Base-Backbone interact. energy: 0.913 local terms energy: -131.179565 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -596.420854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.420854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.662011 (E_RNA) where: Base-Base interactions energy: -431.211 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.003 local terms energy: -165.447540 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -585.780179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.780179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.886271 (E_RNA) where: Base-Base interactions energy: -424.034 where: short stacking energy: -164.642 Base-Backbone interact. energy: -0.283 local terms energy: -161.569741 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -50.343 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: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -572.154873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.154873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.353279 (E_RNA) where: Base-Base interactions energy: -424.708 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.001 local terms energy: -147.644886 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -539.456443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.456443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.002302 (E_RNA) where: Base-Base interactions energy: -394.854 where: short stacking energy: -147.474 Base-Backbone interact. energy: -0.531 local terms energy: -144.616735 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -518.231965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.231965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.887281 (E_RNA) where: Base-Base interactions energy: -386.170 where: short stacking energy: -140.931 Base-Backbone interact. energy: 2.090 local terms energy: -137.807927 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 3.655 (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: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -512.707094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.707094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.511683 (E_RNA) where: Base-Base interactions energy: -373.085 where: short stacking energy: -139.021 Base-Backbone interact. energy: 1.692 local terms energy: -142.118642 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -38.997 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: 344 Temperature: 1.200000 Total energy: -511.927033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.927033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.529146 (E_RNA) where: Base-Base interactions energy: -385.362 where: short stacking energy: -141.584 Base-Backbone interact. energy: 1.953 local terms energy: -130.654485 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -480.028116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.028116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.199579 (E_RNA) where: Base-Base interactions energy: -347.748 where: short stacking energy: -128.043 Base-Backbone interact. energy: -0.510 local terms energy: -134.942296 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -480.662742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.662742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.110823 (E_RNA) where: Base-Base interactions energy: -353.443 where: short stacking energy: -132.481 Base-Backbone interact. energy: -0.163 local terms energy: -129.505141 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -478.578287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.578287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.470412 (E_RNA) where: Base-Base interactions energy: -343.563 where: short stacking energy: -126.490 Base-Backbone interact. energy: 0.413 local terms energy: -140.320151 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 4.892 (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: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -597.343183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.343183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.489056 (E_RNA) where: Base-Base interactions energy: -431.734 where: short stacking energy: -163.021 Base-Backbone interact. energy: -0.003 local terms energy: -165.751715 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -581.775324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.775324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.144363 (E_RNA) where: Base-Base interactions energy: -427.712 where: short stacking energy: -165.085 Base-Backbone interact. energy: 0.772 local terms energy: -155.204636 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -578.136526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.136526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.991242 (E_RNA) where: Base-Base interactions energy: -426.720 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.001 local terms energy: -152.270668 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -526.290279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.290279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.756329 (E_RNA) where: Base-Base interactions energy: -391.926 where: short stacking energy: -146.106 Base-Backbone interact. energy: -0.758 local terms energy: -134.072168 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -526.621609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.621609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.532730 (E_RNA) where: Base-Base interactions energy: -403.310 where: short stacking energy: -152.337 Base-Backbone interact. energy: 0.183 local terms energy: -125.406163 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -531.869657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.869657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.133117 (E_RNA) where: Base-Base interactions energy: -380.081 where: short stacking energy: -143.244 Base-Backbone interact. energy: -0.489 local terms energy: -154.562871 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: 3.263 (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: 345 Temperature: 1.200000 Total energy: -507.881559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.881559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.595386 (E_RNA) where: Base-Base interactions energy: -372.013 where: short stacking energy: -136.502 Base-Backbone interact. energy: -1.034 local terms energy: -135.548676 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -38.303 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: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -485.210787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.210787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.993354 (E_RNA) where: Base-Base interactions energy: -366.257 where: short stacking energy: -131.051 Base-Backbone interact. energy: -0.211 local terms energy: -125.525400 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 6.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -492.834833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.834833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.206579 (E_RNA) where: Base-Base interactions energy: -363.649 where: short stacking energy: -129.014 Base-Backbone interact. energy: -0.262 local terms energy: -131.296013 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -480.244359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.244359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.565030 (E_RNA) where: Base-Base interactions energy: -357.625 where: short stacking energy: -127.474 Base-Backbone interact. energy: 2.299 local terms energy: -130.239199 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 5.321 (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: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -595.492873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.492873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.848335 (E_RNA) where: Base-Base interactions energy: -421.555 where: short stacking energy: -162.005 Base-Backbone interact. energy: -0.240 local terms energy: -174.053005 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -51.586 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: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -589.955018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.955018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.782793 (E_RNA) where: Base-Base interactions energy: -426.609 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.215 local terms energy: -163.958092 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -569.418639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.418639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.749221 (E_RNA) where: Base-Base interactions energy: -420.336 where: short stacking energy: -157.247 Base-Backbone interact. energy: -0.243 local terms energy: -151.317366 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -534.289997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.289997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.118194 (E_RNA) where: Base-Base interactions energy: -395.753 where: short stacking energy: -152.008 Base-Backbone interact. energy: 1.514 local terms energy: -141.418652 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -542.047662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.047662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.441382 (E_RNA) where: Base-Base interactions energy: -391.925 where: short stacking energy: -146.898 Base-Backbone interact. energy: -0.629 local terms energy: -149.886527 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -531.735963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.735963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.259012 (E_RNA) where: Base-Base interactions energy: -396.589 where: short stacking energy: -149.137 Base-Backbone interact. energy: 3.413 local terms energy: -139.082573 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -512.499480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.499480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.375668 (E_RNA) where: Base-Base interactions energy: -368.074 where: short stacking energy: -128.692 Base-Backbone interact. energy: 0.678 local terms energy: -145.979387 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -486.613587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.613587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.164688 (E_RNA) where: Base-Base interactions energy: -353.687 where: short stacking energy: -128.389 Base-Backbone interact. energy: 2.097 local terms energy: -136.574208 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -490.290116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.290116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.897618 (E_RNA) where: Base-Base interactions energy: -353.033 where: short stacking energy: -124.467 Base-Backbone interact. energy: -0.711 local terms energy: -137.153920 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -482.523893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.523893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.600499 (E_RNA) where: Base-Base interactions energy: -349.789 where: short stacking energy: -126.175 Base-Backbone interact. energy: 1.654 local terms energy: -135.465284 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -599.959644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.959644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.161792 (E_RNA) where: Base-Base interactions energy: -433.957 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.043 local terms energy: -166.161916 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -586.657037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.657037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.275462 (E_RNA) where: Base-Base interactions energy: -427.835 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.000 local terms energy: -161.916046 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.476 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -578.212621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.212621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.595772 (E_RNA) where: Base-Base interactions energy: -432.249 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.001 local terms energy: -146.345521 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -533.900121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.900121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.644548 (E_RNA) where: Base-Base interactions energy: -386.445 where: short stacking energy: -141.019 Base-Backbone interact. energy: 5.275 local terms energy: -153.475139 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -41.741 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: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -525.583169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.583169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.053865 (E_RNA) where: Base-Base interactions energy: -394.058 where: short stacking energy: -142.610 Base-Backbone interact. energy: 0.735 local terms energy: -132.730685 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -511.905965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.905965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.115025 (E_RNA) where: Base-Base interactions energy: -379.018 where: short stacking energy: -138.082 Base-Backbone interact. energy: -1.187 local terms energy: -133.910109 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -516.388533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.388533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.132142 (E_RNA) where: Base-Base interactions energy: -380.533 where: short stacking energy: -135.456 Base-Backbone interact. energy: 0.795 local terms energy: -137.394873 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -495.617993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.617993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.959994 (E_RNA) where: Base-Base interactions energy: -359.176 where: short stacking energy: -135.458 Base-Backbone interact. energy: -0.252 local terms energy: -137.531915 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -481.197829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.197829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.107693 (E_RNA) where: Base-Base interactions energy: -361.690 where: short stacking energy: -124.377 Base-Backbone interact. energy: 4.002 local terms energy: -124.419367 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -37.349 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: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -460.171753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.171753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.818901 (E_RNA) where: Base-Base interactions energy: -346.332 where: short stacking energy: -127.274 Base-Backbone interact. energy: -0.697 local terms energy: -121.789570 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -33.135 Dist. restrs. and SS energy: 8.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -594.127256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.127256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.352286 (E_RNA) where: Base-Base interactions energy: -433.529 where: short stacking energy: -166.195 Base-Backbone interact. energy: -0.000 local terms energy: -161.968991 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -593.304666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.304666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.835668 (E_RNA) where: Base-Base interactions energy: -425.484 where: short stacking energy: -170.451 Base-Backbone interact. energy: -0.568 local terms energy: -168.631644 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -581.752744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.752744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.034875 (E_RNA) where: Base-Base interactions energy: -423.196 where: short stacking energy: -163.011 Base-Backbone interact. energy: -0.002 local terms energy: -158.837278 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -52.774 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: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -542.848130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.848130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.632257 (E_RNA) where: Base-Base interactions energy: -405.857 where: short stacking energy: -148.848 Base-Backbone interact. energy: -0.244 local terms energy: -137.531704 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -40.294 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: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -535.072000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.072000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.723056 (E_RNA) where: Base-Base interactions energy: -391.247 where: short stacking energy: -136.822 Base-Backbone interact. energy: 5.784 local terms energy: -150.260429 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -40.005 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: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -508.041574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.041574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.973530 (E_RNA) where: Base-Base interactions energy: -372.874 where: short stacking energy: -141.628 Base-Backbone interact. energy: -0.253 local terms energy: -136.846704 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -489.138593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.138593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.646194 (E_RNA) where: Base-Base interactions energy: -366.935 where: short stacking energy: -127.256 Base-Backbone interact. energy: -0.589 local terms energy: -125.122890 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -37.736 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: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -498.585894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.585894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.360147 (E_RNA) where: Base-Base interactions energy: -366.609 where: short stacking energy: -132.759 Base-Backbone interact. energy: -1.180 local terms energy: -131.571073 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -37.806 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: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -485.208163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.208163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.001462 (E_RNA) where: Base-Base interactions energy: -365.818 where: short stacking energy: -134.250 Base-Backbone interact. energy: 2.566 local terms energy: -123.749409 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -483.988460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.988460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.583532 (E_RNA) where: Base-Base interactions energy: -360.558 where: short stacking energy: -128.264 Base-Backbone interact. energy: 1.088 local terms energy: -127.114041 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -595.740660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.740660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.896773 (E_RNA) where: Base-Base interactions energy: -428.266 where: short stacking energy: -165.577 Base-Backbone interact. energy: -0.003 local terms energy: -167.628314 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -591.232783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.232783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.371678 (E_RNA) where: Base-Base interactions energy: -425.044 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.004 local terms energy: -168.622841 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.299 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -580.459375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.459375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.598655 (E_RNA) where: Base-Base interactions energy: -427.792 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.042 local terms energy: -152.764553 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -49.570 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: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -542.675326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.675326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.504282 (E_RNA) where: Base-Base interactions energy: -398.522 where: short stacking energy: -147.004 Base-Backbone interact. energy: 1.398 local terms energy: -146.379428 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -538.275749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.275749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.524459 (E_RNA) where: Base-Base interactions energy: -389.507 where: short stacking energy: -150.765 Base-Backbone interact. energy: 0.302 local terms energy: -151.319834 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -509.330270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.330270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.012146 (E_RNA) where: Base-Base interactions energy: -375.550 where: short stacking energy: -131.949 Base-Backbone interact. energy: 0.624 local terms energy: -135.086694 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -501.907640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.907640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.619804 (E_RNA) where: Base-Base interactions energy: -362.996 where: short stacking energy: -126.176 Base-Backbone interact. energy: -0.344 local terms energy: -140.280077 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -485.071957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.071957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.804742 (E_RNA) where: Base-Base interactions energy: -365.282 where: short stacking energy: -127.934 Base-Backbone interact. energy: 1.527 local terms energy: -122.049154 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -35.975 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: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -479.982162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.982162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.818499 (E_RNA) where: Base-Base interactions energy: -368.553 where: short stacking energy: -131.338 Base-Backbone interact. energy: -0.188 local terms energy: -112.077930 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -32.302 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -460.046803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.046803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.177034 (E_RNA) where: Base-Base interactions energy: -343.131 where: short stacking energy: -126.778 Base-Backbone interact. energy: -0.085 local terms energy: -119.961112 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -599.066263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.066263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.486932 (E_RNA) where: Base-Base interactions energy: -429.446 where: short stacking energy: -173.343 Base-Backbone interact. energy: -0.001 local terms energy: -170.435478 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.421 (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: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -586.674653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.674653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.105602 (E_RNA) where: Base-Base interactions energy: -425.863 where: short stacking energy: -161.382 Base-Backbone interact. energy: -0.001 local terms energy: -161.241164 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -49.526 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: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -597.998336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.998336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.166231 (E_RNA) where: Base-Base interactions energy: -430.071 where: short stacking energy: -164.609 Base-Backbone interact. energy: -0.001 local terms energy: -168.094645 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -543.170494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.170494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.239502 (E_RNA) where: Base-Base interactions energy: -410.010 where: short stacking energy: -156.368 Base-Backbone interact. energy: 2.174 local terms energy: -135.472787 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -542.821848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.821848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.770411 (E_RNA) where: Base-Base interactions energy: -396.184 where: short stacking energy: -148.449 Base-Backbone interact. energy: -0.608 local terms energy: -146.978277 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -38.376 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: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -521.042671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.042671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.959796 (E_RNA) where: Base-Base interactions energy: -391.441 where: short stacking energy: -149.790 Base-Backbone interact. energy: -0.285 local terms energy: -131.233292 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -501.244615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.244615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.678174 (E_RNA) where: Base-Base interactions energy: -389.341 where: short stacking energy: -132.757 Base-Backbone interact. energy: 0.857 local terms energy: -113.194025 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -36.187 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: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -512.726702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.726702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.046601 (E_RNA) where: Base-Base interactions energy: -382.129 where: short stacking energy: -138.601 Base-Backbone interact. energy: -0.391 local terms energy: -132.525752 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -465.006419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.006419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.115423 (E_RNA) where: Base-Base interactions energy: -355.148 where: short stacking energy: -125.085 Base-Backbone interact. energy: -0.590 local terms energy: -112.377552 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 3.109 (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: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -468.833393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.833393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.116076 (E_RNA) where: Base-Base interactions energy: -340.724 where: short stacking energy: -120.029 Base-Backbone interact. energy: 0.737 local terms energy: -130.129439 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -593.406837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.406837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.590625 (E_RNA) where: Base-Base interactions energy: -432.907 where: short stacking energy: -169.110 Base-Backbone interact. energy: -0.002 local terms energy: -160.682255 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -48.802 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: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -591.110265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.110265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.510652 (E_RNA) where: Base-Base interactions energy: -429.612 where: short stacking energy: -163.445 Base-Backbone interact. energy: -0.280 local terms energy: -161.618422 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -585.423571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.423571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.611800 (E_RNA) where: Base-Base interactions energy: -428.746 where: short stacking energy: -160.824 Base-Backbone interact. energy: -0.280 local terms energy: -156.585449 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -533.955152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.955152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.578020 (E_RNA) where: Base-Base interactions energy: -394.908 where: short stacking energy: -144.258 Base-Backbone interact. energy: -0.686 local terms energy: -138.984041 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -42.558 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: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -532.182871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.182871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.931566 (E_RNA) where: Base-Base interactions energy: -391.277 where: short stacking energy: -144.083 Base-Backbone interact. energy: 2.522 local terms energy: -145.225842 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -515.777023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.777023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.726545 (E_RNA) where: Base-Base interactions energy: -383.935 where: short stacking energy: -142.329 Base-Backbone interact. energy: 0.499 local terms energy: -133.290982 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -40.319 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: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -519.900580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.900580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.097612 (E_RNA) where: Base-Base interactions energy: -387.508 where: short stacking energy: -143.181 Base-Backbone interact. energy: 1.470 local terms energy: -134.059742 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -40.720 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: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -486.778467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.778467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.710165 (E_RNA) where: Base-Base interactions energy: -368.262 where: short stacking energy: -136.784 Base-Backbone interact. energy: -0.160 local terms energy: -122.288158 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -492.748686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.748686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.217499 (E_RNA) where: Base-Base interactions energy: -370.668 where: short stacking energy: -135.373 Base-Backbone interact. energy: 1.113 local terms energy: -129.507781 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.845 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -478.632270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.632270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.505997 (E_RNA) where: Base-Base interactions energy: -343.744 where: short stacking energy: -122.875 Base-Backbone interact. energy: -0.675 local terms energy: -137.086955 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 2.874 (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: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -589.480039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.480039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.491058 (E_RNA) where: Base-Base interactions energy: -420.413 where: short stacking energy: -160.020 Base-Backbone interact. energy: 0.394 local terms energy: -169.471407 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -589.012152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.012152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.200626 (E_RNA) where: Base-Base interactions energy: -422.535 where: short stacking energy: -166.169 Base-Backbone interact. energy: -0.001 local terms energy: -166.664854 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -51.082 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: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -584.621456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.621456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.204846 (E_RNA) where: Base-Base interactions energy: -423.203 where: short stacking energy: -163.480 Base-Backbone interact. energy: -0.041 local terms energy: -161.960788 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -532.872464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.872464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.665338 (E_RNA) where: Base-Base interactions energy: -391.321 where: short stacking energy: -144.368 Base-Backbone interact. energy: 1.978 local terms energy: -146.322061 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -540.389477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.389477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.730471 (E_RNA) where: Base-Base interactions energy: -402.395 where: short stacking energy: -144.054 Base-Backbone interact. energy: -0.541 local terms energy: -137.793832 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -40.900 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -529.914206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.914206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.692827 (E_RNA) where: Base-Base interactions energy: -400.038 where: short stacking energy: -144.279 Base-Backbone interact. energy: 6.128 local terms energy: -136.782714 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -38.537 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: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -522.378451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.378451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.397346 (E_RNA) where: Base-Base interactions energy: -393.749 where: short stacking energy: -145.990 Base-Backbone interact. energy: 1.129 local terms energy: -130.777816 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -505.053107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.053107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.545972 (E_RNA) where: Base-Base interactions energy: -384.393 where: short stacking energy: -138.934 Base-Backbone interact. energy: 0.082 local terms energy: -124.234675 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 3.493 (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: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -479.276933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.276933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.712255 (E_RNA) where: Base-Base interactions energy: -365.058 where: short stacking energy: -136.563 Base-Backbone interact. energy: 2.207 local terms energy: -123.861323 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: 7.435 (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: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -473.618470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.618470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.755528 (E_RNA) where: Base-Base interactions energy: -349.168 where: short stacking energy: -133.159 Base-Backbone interact. energy: 1.457 local terms energy: -129.138737 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -597.924917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.924917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.099734 (E_RNA) where: Base-Base interactions energy: -429.919 where: short stacking energy: -167.103 Base-Backbone interact. energy: -0.170 local terms energy: -168.010701 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -49.173 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: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -586.617256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.617256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.318279 (E_RNA) where: Base-Base interactions energy: -425.469 where: short stacking energy: -160.723 Base-Backbone interact. energy: -0.241 local terms energy: -161.608027 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -590.678656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.678656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.947634 (E_RNA) where: Base-Base interactions energy: -422.070 where: short stacking energy: -160.104 Base-Backbone interact. energy: -0.001 local terms energy: -168.876984 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -49.471 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: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -522.423788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.423788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.606813 (E_RNA) where: Base-Base interactions energy: -374.883 where: short stacking energy: -138.688 Base-Backbone interact. energy: -0.279 local terms energy: -149.445402 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -535.565491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.565491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.452096 (E_RNA) where: Base-Base interactions energy: -407.683 where: short stacking energy: -151.182 Base-Backbone interact. energy: 2.930 local terms energy: -131.698737 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -39.553 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: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -520.227938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.227938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.630123 (E_RNA) where: Base-Base interactions energy: -378.893 where: short stacking energy: -137.891 Base-Backbone interact. energy: -0.219 local terms energy: -141.518315 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -33.923 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: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -503.548901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.548901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.444685 (E_RNA) where: Base-Base interactions energy: -379.055 where: short stacking energy: -138.457 Base-Backbone interact. energy: 3.947 local terms energy: -131.337377 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -489.630995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.630995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.393594 (E_RNA) where: Base-Base interactions energy: -353.926 where: short stacking energy: -136.013 Base-Backbone interact. energy: -1.187 local terms energy: -138.280407 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -485.070173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.070173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.742089 (E_RNA) where: Base-Base interactions energy: -352.443 where: short stacking energy: -133.088 Base-Backbone interact. energy: -1.279 local terms energy: -134.019855 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -480.812982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.812982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.802613 (E_RNA) where: Base-Base interactions energy: -360.391 where: short stacking energy: -130.551 Base-Backbone interact. energy: 0.602 local terms energy: -123.590892 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -599.690809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.690809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.977200 (E_RNA) where: Base-Base interactions energy: -431.307 where: short stacking energy: -166.711 Base-Backbone interact. energy: -0.002 local terms energy: -168.668311 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -52.344 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -585.526188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.526188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.071719 (E_RNA) where: Base-Base interactions energy: -423.730 where: short stacking energy: -161.761 Base-Backbone interact. energy: -0.002 local terms energy: -162.340037 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -584.921876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.921876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.408454 (E_RNA) where: Base-Base interactions energy: -424.075 where: short stacking energy: -166.716 Base-Backbone interact. energy: -0.012 local terms energy: -161.321635 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -50.423 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: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -523.640572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.640572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.536314 (E_RNA) where: Base-Base interactions energy: -397.251 where: short stacking energy: -147.563 Base-Backbone interact. energy: 0.080 local terms energy: -128.365428 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -535.625765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.625765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.562731 (E_RNA) where: Base-Base interactions energy: -393.139 where: short stacking energy: -147.975 Base-Backbone interact. energy: -1.199 local terms energy: -143.225347 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -42.709 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -519.093663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.093663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.237337 (E_RNA) where: Base-Base interactions energy: -386.890 where: short stacking energy: -136.246 Base-Backbone interact. energy: -0.447 local terms energy: -133.067859 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 1.144 (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: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -509.064176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.064176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.781788 (E_RNA) where: Base-Base interactions energy: -371.881 where: short stacking energy: -130.306 Base-Backbone interact. energy: -0.548 local terms energy: -139.352463 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -495.932445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.932445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.367420 (E_RNA) where: Base-Base interactions energy: -369.551 where: short stacking energy: -129.945 Base-Backbone interact. energy: 1.194 local terms energy: -129.010421 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -500.159385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.159385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.254162 (E_RNA) where: Base-Base interactions energy: -371.494 where: short stacking energy: -135.203 Base-Backbone interact. energy: -1.112 local terms energy: -132.942695 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 4.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -472.101939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.101939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.690108 (E_RNA) where: Base-Base interactions energy: -347.091 where: short stacking energy: -125.773 Base-Backbone interact. energy: -2.180 local terms energy: -126.419129 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -40.139 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: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -594.660548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.660548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.007534 (E_RNA) where: Base-Base interactions energy: -425.777 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.001 local terms energy: -169.229243 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -50.732 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: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -593.135956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.135956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.332957 (E_RNA) where: Base-Base interactions energy: -429.546 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.003 local terms energy: -165.087672 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -581.700967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.700967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.974332 (E_RNA) where: Base-Base interactions energy: -423.184 where: short stacking energy: -160.107 Base-Backbone interact. energy: 0.173 local terms energy: -158.963884 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -539.305771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.305771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.260386 (E_RNA) where: Base-Base interactions energy: -405.003 where: short stacking energy: -149.246 Base-Backbone interact. energy: 0.914 local terms energy: -136.171101 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -524.854313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.854313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.666438 (E_RNA) where: Base-Base interactions energy: -390.646 where: short stacking energy: -143.143 Base-Backbone interact. energy: 2.458 local terms energy: -137.478644 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -515.825298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.825298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.514307 (E_RNA) where: Base-Base interactions energy: -373.604 where: short stacking energy: -139.690 Base-Backbone interact. energy: 1.144 local terms energy: -145.055130 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -513.073537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.073537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.469758 (E_RNA) where: Base-Base interactions energy: -384.783 where: short stacking energy: -140.884 Base-Backbone interact. energy: 2.945 local terms energy: -132.632570 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -508.715402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.715402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.714430 (E_RNA) where: Base-Base interactions energy: -388.217 where: short stacking energy: -133.811 Base-Backbone interact. energy: 0.541 local terms energy: -125.037830 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -498.395988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.395988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.042686 (E_RNA) where: Base-Base interactions energy: -365.856 where: short stacking energy: -131.230 Base-Backbone interact. energy: -0.525 local terms energy: -143.625704 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 7.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.964 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -475.704022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.704022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.716212 (E_RNA) where: Base-Base interactions energy: -351.547 where: short stacking energy: -123.964 Base-Backbone interact. energy: 3.557 local terms energy: -129.726657 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -593.476563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.476563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.828150 (E_RNA) where: Base-Base interactions energy: -420.748 where: short stacking energy: -157.843 Base-Backbone interact. energy: -0.003 local terms energy: -173.123326 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -588.027929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.027929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.102417 (E_RNA) where: Base-Base interactions energy: -425.305 where: short stacking energy: -163.837 Base-Backbone interact. energy: -0.342 local terms energy: -162.455618 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -536.674317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.674317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.323457 (E_RNA) where: Base-Base interactions energy: -390.519 where: short stacking energy: -145.489 Base-Backbone interact. energy: -0.028 local terms energy: -149.776737 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -577.920679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.920679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.031710 (E_RNA) where: Base-Base interactions energy: -421.491 where: short stacking energy: -160.694 Base-Backbone interact. energy: -0.331 local terms energy: -156.210149 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -526.377415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.377415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.136291 (E_RNA) where: Base-Base interactions energy: -380.095 where: short stacking energy: -136.929 Base-Backbone interact. energy: -0.227 local terms energy: -149.813993 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -506.417650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.417650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.642502 (E_RNA) where: Base-Base interactions energy: -389.688 where: short stacking energy: -139.967 Base-Backbone interact. energy: 0.490 local terms energy: -118.444195 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -34.474 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: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -510.168263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.168263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.087737 (E_RNA) where: Base-Base interactions energy: -376.593 where: short stacking energy: -138.137 Base-Backbone interact. energy: -0.566 local terms energy: -134.928770 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -37.152 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: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -482.810143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.810143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.622444 (E_RNA) where: Base-Base interactions energy: -354.597 where: short stacking energy: -128.053 Base-Backbone interact. energy: 0.960 local terms energy: -133.321417 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -487.586125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.586125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.765813 (E_RNA) where: Base-Base interactions energy: -368.184 where: short stacking energy: -138.064 Base-Backbone interact. energy: 1.037 local terms energy: -122.618508 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -481.186050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.186050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.035704 (E_RNA) where: Base-Base interactions energy: -362.093 where: short stacking energy: -133.791 Base-Backbone interact. energy: -0.822 local terms energy: -121.120955 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -33.749 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -601.597102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.597102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.752213 (E_RNA) where: Base-Base interactions energy: -436.421 where: short stacking energy: -171.389 Base-Backbone interact. energy: -0.005 local terms energy: -165.828301 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -590.602884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.602884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.790540 (E_RNA) where: Base-Base interactions energy: -425.168 where: short stacking energy: -161.302 Base-Backbone interact. energy: -0.003 local terms energy: -165.619171 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -51.408 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: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -534.359478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.359478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.939417 (E_RNA) where: Base-Base interactions energy: -390.017 where: short stacking energy: -138.139 Base-Backbone interact. energy: 0.321 local terms energy: -148.242812 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 3.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -573.685353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.685353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.160909 (E_RNA) where: Base-Base interactions energy: -421.757 where: short stacking energy: -166.006 Base-Backbone interact. energy: -0.002 local terms energy: -153.088440 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -513.503715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.503715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.725327 (E_RNA) where: Base-Base interactions energy: -387.945 where: short stacking energy: -140.795 Base-Backbone interact. energy: 0.874 local terms energy: -127.654312 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -524.174341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.174341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.013489 (E_RNA) where: Base-Base interactions energy: -394.627 where: short stacking energy: -150.586 Base-Backbone interact. energy: -0.697 local terms energy: -130.689674 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -531.655441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.655441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.391042 (E_RNA) where: Base-Base interactions energy: -398.563 where: short stacking energy: -143.692 Base-Backbone interact. energy: 2.654 local terms energy: -136.482366 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -35.533 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -496.411710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.411710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.473091 (E_RNA) where: Base-Base interactions energy: -360.282 where: short stacking energy: -131.313 Base-Backbone interact. energy: 0.470 local terms energy: -137.861165 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -489.245302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.245302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.708015 (E_RNA) where: Base-Base interactions energy: -361.823 where: short stacking energy: -135.400 Base-Backbone interact. energy: -0.915 local terms energy: -129.969820 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -470.140354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.140354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.309047 (E_RNA) where: Base-Base interactions energy: -356.811 where: short stacking energy: -128.871 Base-Backbone interact. energy: -0.306 local terms energy: -117.665685 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -32.949 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -599.555157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.555157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.972348 (E_RNA) where: Base-Base interactions energy: -434.103 where: short stacking energy: -167.646 Base-Backbone interact. energy: -0.000 local terms energy: -165.868808 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -586.708780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.708780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.397149 (E_RNA) where: Base-Base interactions energy: -428.422 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.222 local terms energy: -162.230767 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.478 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -583.100969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.100969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.464799 (E_RNA) where: Base-Base interactions energy: -430.368 where: short stacking energy: -166.142 Base-Backbone interact. energy: -0.002 local terms energy: -153.094554 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -48.747 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: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -546.567838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.567838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.759092 (E_RNA) where: Base-Base interactions energy: -407.375 where: short stacking energy: -148.034 Base-Backbone interact. energy: -0.782 local terms energy: -138.602068 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -38.822 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: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -534.364826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.364826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.312230 (E_RNA) where: Base-Base interactions energy: -392.814 where: short stacking energy: -146.624 Base-Backbone interact. energy: -0.410 local terms energy: -142.088231 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -511.861358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.861358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.054115 (E_RNA) where: Base-Base interactions energy: -378.576 where: short stacking energy: -138.766 Base-Backbone interact. energy: 0.518 local terms energy: -136.995843 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 3.193 (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: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -501.678814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.678814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.999768 (E_RNA) where: Base-Base interactions energy: -358.492 where: short stacking energy: -136.608 Base-Backbone interact. energy: -0.296 local terms energy: -146.211787 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 3.321 (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: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -488.762883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.762883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.453988 (E_RNA) where: Base-Base interactions energy: -351.238 where: short stacking energy: -132.471 Base-Backbone interact. energy: -2.068 local terms energy: -139.147575 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -488.775095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.775095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.511528 (E_RNA) where: Base-Base interactions energy: -361.431 where: short stacking energy: -131.134 Base-Backbone interact. energy: -1.264 local terms energy: -132.771231 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 5.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -482.817216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.817216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.474772 (E_RNA) where: Base-Base interactions energy: -366.984 where: short stacking energy: -136.833 Base-Backbone interact. energy: 1.367 local terms energy: -118.857593 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -604.630007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.630007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.820715 (E_RNA) where: Base-Base interactions energy: -435.331 where: short stacking energy: -172.434 Base-Backbone interact. energy: -0.001 local terms energy: -169.488707 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -52.709 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: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -588.777715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.777715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.916190 (E_RNA) where: Base-Base interactions energy: -427.804 where: short stacking energy: -164.020 Base-Backbone interact. energy: -0.007 local terms energy: -165.712614 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.608 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -577.481022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.481022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.650229 (E_RNA) where: Base-Base interactions energy: -427.292 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.042 local terms energy: -151.786977 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -538.456825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.456825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.808752 (E_RNA) where: Base-Base interactions energy: -396.628 where: short stacking energy: -144.399 Base-Backbone interact. energy: 0.062 local terms energy: -142.242107 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -40.061 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: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -537.593130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.593130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.379603 (E_RNA) where: Base-Base interactions energy: -386.082 where: short stacking energy: -142.172 Base-Backbone interact. energy: -0.193 local terms energy: -152.104515 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -522.460708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.460708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.361219 (E_RNA) where: Base-Base interactions energy: -391.514 where: short stacking energy: -149.178 Base-Backbone interact. energy: 1.517 local terms energy: -135.364808 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -516.571172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.571172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.864946 (E_RNA) where: Base-Base interactions energy: -381.204 where: short stacking energy: -133.773 Base-Backbone interact. energy: 0.091 local terms energy: -137.752019 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -512.051311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.051311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.959540 (E_RNA) where: Base-Base interactions energy: -376.471 where: short stacking energy: -132.151 Base-Backbone interact. energy: 0.698 local terms energy: -138.186936 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -482.894069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.894069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.789261 (E_RNA) where: Base-Base interactions energy: -367.904 where: short stacking energy: -132.726 Base-Backbone interact. energy: 0.893 local terms energy: -120.870787 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.093 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -479.997008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.997008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.357196 (E_RNA) where: Base-Base interactions energy: -349.533 where: short stacking energy: -126.752 Base-Backbone interact. energy: -0.838 local terms energy: -130.986569 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -38.677 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: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -585.636908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.636908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.832579 (E_RNA) where: Base-Base interactions energy: -425.537 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.057 local terms energy: -160.238685 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -52.792 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: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -586.550522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.550522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.955521 (E_RNA) where: Base-Base interactions energy: -418.645 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.001 local terms energy: -168.309591 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -49.655 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: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -581.411446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.411446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.811888 (E_RNA) where: Base-Base interactions energy: -417.105 where: short stacking energy: -159.288 Base-Backbone interact. energy: -0.005 local terms energy: -164.701343 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -535.895743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.895743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.039175 (E_RNA) where: Base-Base interactions energy: -404.776 where: short stacking energy: -144.200 Base-Backbone interact. energy: -1.117 local terms energy: -130.146104 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -516.589285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.589285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.622476 (E_RNA) where: Base-Base interactions energy: -382.030 where: short stacking energy: -143.559 Base-Backbone interact. energy: 2.004 local terms energy: -139.596341 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -34.970 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: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -507.231559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.231559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.505563 (E_RNA) where: Base-Base interactions energy: -381.440 where: short stacking energy: -140.504 Base-Backbone interact. energy: 0.167 local terms energy: -127.231944 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -36.193 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: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -508.912057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.912057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.795737 (E_RNA) where: Base-Base interactions energy: -370.070 where: short stacking energy: -138.653 Base-Backbone interact. energy: 0.749 local terms energy: -142.474818 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -503.398266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.398266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.827299 (E_RNA) where: Base-Base interactions energy: -371.246 where: short stacking energy: -135.131 Base-Backbone interact. energy: -1.733 local terms energy: -133.848502 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -500.575304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.575304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.449404 (E_RNA) where: Base-Base interactions energy: -368.914 where: short stacking energy: -138.871 Base-Backbone interact. energy: -0.803 local terms energy: -133.629078 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -489.094326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.094326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.172773 (E_RNA) where: Base-Base interactions energy: -363.534 where: short stacking energy: -131.696 Base-Backbone interact. energy: 1.759 local terms energy: -128.397464 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -38.107 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: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -594.199639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.199639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.423669 (E_RNA) where: Base-Base interactions energy: -426.945 where: short stacking energy: -165.599 Base-Backbone interact. energy: -0.001 local terms energy: -168.696922 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -589.467103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.467103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.922788 (E_RNA) where: Base-Base interactions energy: -426.984 where: short stacking energy: -165.835 Base-Backbone interact. energy: -0.002 local terms energy: -162.936983 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -572.964683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.964683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.600442 (E_RNA) where: Base-Base interactions energy: -414.985 where: short stacking energy: -163.885 Base-Backbone interact. energy: -0.005 local terms energy: -158.610760 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -516.660094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.660094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.472471 (E_RNA) where: Base-Base interactions energy: -383.927 where: short stacking energy: -141.757 Base-Backbone interact. energy: -0.491 local terms energy: -134.054588 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -519.951749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.951749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.833601 (E_RNA) where: Base-Base interactions energy: -377.326 where: short stacking energy: -141.083 Base-Backbone interact. energy: -1.699 local terms energy: -142.808440 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -522.578072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.578072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.036318 (E_RNA) where: Base-Base interactions energy: -393.056 where: short stacking energy: -140.878 Base-Backbone interact. energy: 2.763 local terms energy: -132.743796 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -38.002 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: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -504.717838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.717838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.579159 (E_RNA) where: Base-Base interactions energy: -368.909 where: short stacking energy: -133.471 Base-Backbone interact. energy: -0.011 local terms energy: -137.659548 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -37.444 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -493.743009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.743009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.120470 (E_RNA) where: Base-Base interactions energy: -363.157 where: short stacking energy: -123.871 Base-Backbone interact. energy: 0.473 local terms energy: -132.436488 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -473.619930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.619930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.317332 (E_RNA) where: Base-Base interactions energy: -369.118 where: short stacking energy: -134.347 Base-Backbone interact. energy: -0.681 local terms energy: -111.845085 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -34.203 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.326 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -468.496089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.496089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.264585 (E_RNA) where: Base-Base interactions energy: -362.595 where: short stacking energy: -135.174 Base-Backbone interact. energy: 0.997 local terms energy: -108.667371 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -594.086078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.086078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.372231 (E_RNA) where: Base-Base interactions energy: -427.784 where: short stacking energy: -171.133 Base-Backbone interact. energy: -0.001 local terms energy: -166.587668 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -50.668 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: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -585.963229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.963229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.446566 (E_RNA) where: Base-Base interactions energy: -427.171 where: short stacking energy: -164.984 Base-Backbone interact. energy: -0.043 local terms energy: -159.232697 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -51.921 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: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -573.719374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.719374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.044273 (E_RNA) where: Base-Base interactions energy: -419.607 where: short stacking energy: -161.660 Base-Backbone interact. energy: -0.008 local terms energy: -154.428789 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -50.346 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: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -519.605235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.605235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.961569 (E_RNA) where: Base-Base interactions energy: -383.694 where: short stacking energy: -138.467 Base-Backbone interact. energy: -0.355 local terms energy: -136.912154 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -35.625 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: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -515.316874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.316874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.137241 (E_RNA) where: Base-Base interactions energy: -375.513 where: short stacking energy: -131.825 Base-Backbone interact. energy: -0.689 local terms energy: -141.935241 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -526.342581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.342581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.438611 (E_RNA) where: Base-Base interactions energy: -389.893 where: short stacking energy: -140.733 Base-Backbone interact. energy: -0.811 local terms energy: -135.735413 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -42.977 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: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -506.547471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.547471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.265816 (E_RNA) where: Base-Base interactions energy: -381.634 where: short stacking energy: -136.096 Base-Backbone interact. energy: -0.984 local terms energy: -124.647844 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -40.200 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: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -492.528801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.528801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.444011 (E_RNA) where: Base-Base interactions energy: -358.474 where: short stacking energy: -133.045 Base-Backbone interact. energy: 1.825 local terms energy: -137.794641 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -36.887 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: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -493.613487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.613487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.451972 (E_RNA) where: Base-Base interactions energy: -364.573 where: short stacking energy: -138.587 Base-Backbone interact. energy: 1.835 local terms energy: -132.713983 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -472.355350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.355350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.803240 (E_RNA) where: Base-Base interactions energy: -352.910 where: short stacking energy: -128.045 Base-Backbone interact. energy: -0.899 local terms energy: -123.419417 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 4.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -593.499930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.499930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.859313 (E_RNA) where: Base-Base interactions energy: -426.927 where: short stacking energy: -168.136 Base-Backbone interact. energy: -0.001 local terms energy: -166.931321 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -50.845 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: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -591.997019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.997019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.316103 (E_RNA) where: Base-Base interactions energy: -436.442 where: short stacking energy: -170.515 Base-Backbone interact. energy: -0.016 local terms energy: -156.011468 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -568.201587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.201587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.427211 (E_RNA) where: Base-Base interactions energy: -412.676 where: short stacking energy: -154.743 Base-Backbone interact. energy: -0.002 local terms energy: -155.749466 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -529.801177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.801177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.427939 (E_RNA) where: Base-Base interactions energy: -389.089 where: short stacking energy: -142.844 Base-Backbone interact. energy: -1.156 local terms energy: -140.183198 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -38.140 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: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -509.438319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.438319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.847943 (E_RNA) where: Base-Base interactions energy: -385.452 where: short stacking energy: -137.228 Base-Backbone interact. energy: -0.686 local terms energy: -126.710527 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -518.599869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.599869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.321514 (E_RNA) where: Base-Base interactions energy: -380.206 where: short stacking energy: -141.423 Base-Backbone interact. energy: -0.977 local terms energy: -139.138585 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -497.796881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.796881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.529091 (E_RNA) where: Base-Base interactions energy: -358.403 where: short stacking energy: -134.998 Base-Backbone interact. energy: -0.475 local terms energy: -141.650131 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 2.732 (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: 363 Temperature: 1.250000 Total energy: -513.336566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.336566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.738693 (E_RNA) where: Base-Base interactions energy: -378.353 where: short stacking energy: -130.747 Base-Backbone interact. energy: 1.879 local terms energy: -139.263749 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -492.508377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.508377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.187288 (E_RNA) where: Base-Base interactions energy: -365.511 where: short stacking energy: -132.262 Base-Backbone interact. energy: -0.231 local terms energy: -128.444711 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -474.167733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.167733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.286195 (E_RNA) where: Base-Base interactions energy: -347.963 where: short stacking energy: -133.717 Base-Backbone interact. energy: -1.403 local terms energy: -129.078237 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 4.118 (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: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -597.532436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.532436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.916193 (E_RNA) where: Base-Base interactions energy: -432.952 where: short stacking energy: -167.179 Base-Backbone interact. energy: -0.000 local terms energy: -164.964202 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -48.667 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: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -590.223285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.223285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.681636 (E_RNA) where: Base-Base interactions energy: -423.298 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.000 local terms energy: -167.443277 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -576.354522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.354522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.530871 (E_RNA) where: Base-Base interactions energy: -421.773 where: short stacking energy: -154.636 Base-Backbone interact. energy: -0.027 local terms energy: -154.730548 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -541.195617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.195617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.635166 (E_RNA) where: Base-Base interactions energy: -392.020 where: short stacking energy: -140.474 Base-Backbone interact. energy: -1.295 local terms energy: -154.321097 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 6.440 (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: 364 Temperature: 1.100000 Total energy: -522.987631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.987631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.146727 (E_RNA) where: Base-Base interactions energy: -388.978 where: short stacking energy: -135.961 Base-Backbone interact. energy: 4.891 local terms energy: -144.059700 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 5.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -507.572740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.572740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.711314 (E_RNA) where: Base-Base interactions energy: -372.158 where: short stacking energy: -134.386 Base-Backbone interact. energy: 5.479 local terms energy: -142.032712 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -503.594642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.594642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.674595 (E_RNA) where: Base-Base interactions energy: -362.382 where: short stacking energy: -128.349 Base-Backbone interact. energy: -0.816 local terms energy: -142.476688 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -494.210343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.210343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.504272 (E_RNA) where: Base-Base interactions energy: -375.613 where: short stacking energy: -135.522 Base-Backbone interact. energy: -0.898 local terms energy: -121.008707 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -491.121942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.121942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.843983 (E_RNA) where: Base-Base interactions energy: -356.213 where: short stacking energy: -132.241 Base-Backbone interact. energy: 0.155 local terms energy: -138.785975 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -39.548 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: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -474.274380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.274380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.405465 (E_RNA) where: Base-Base interactions energy: -354.487 where: short stacking energy: -133.316 Base-Backbone interact. energy: -0.702 local terms energy: -122.216509 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -591.773006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.773006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.060578 (E_RNA) where: Base-Base interactions energy: -429.026 where: short stacking energy: -168.967 Base-Backbone interact. energy: -0.278 local terms energy: -162.756159 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -585.203122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.203122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.349792 (E_RNA) where: Base-Base interactions energy: -433.692 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.003 local terms energy: -151.655269 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -48.087 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: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -581.673784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.673784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.104545 (E_RNA) where: Base-Base interactions energy: -417.259 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.002 local terms energy: -164.842934 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -540.483773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.483773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.028334 (E_RNA) where: Base-Base interactions energy: -410.166 where: short stacking energy: -152.792 Base-Backbone interact. energy: 9.576 local terms energy: -140.437656 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -39.512 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: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -539.618669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.618669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.332325 (E_RNA) where: Base-Base interactions energy: -397.266 where: short stacking energy: -141.240 Base-Backbone interact. energy: -0.615 local terms energy: -142.451374 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -517.917854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.917854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.656769 (E_RNA) where: Base-Base interactions energy: -381.115 where: short stacking energy: -140.110 Base-Backbone interact. energy: -0.335 local terms energy: -137.206091 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -39.189 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: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -503.970354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.970354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.284166 (E_RNA) where: Base-Base interactions energy: -379.057 where: short stacking energy: -141.435 Base-Backbone interact. energy: -0.399 local terms energy: -125.828318 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -490.413862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.413862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.279849 (E_RNA) where: Base-Base interactions energy: -361.461 where: short stacking energy: -130.828 Base-Backbone interact. energy: 0.857 local terms energy: -133.675842 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -38.659 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: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -490.229356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.229356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.939331 (E_RNA) where: Base-Base interactions energy: -365.785 where: short stacking energy: -130.629 Base-Backbone interact. energy: -0.502 local terms energy: -128.652926 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 4.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -490.993859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.993859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.703988 (E_RNA) where: Base-Base interactions energy: -381.497 where: short stacking energy: -141.635 Base-Backbone interact. energy: 0.015 local terms energy: -110.288805 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -11.975 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -584.654390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.654390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.272841 (E_RNA) where: Base-Base interactions energy: -421.831 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.000 local terms energy: -163.472850 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.618 (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: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -591.898239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.898239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.788157 (E_RNA) where: Base-Base interactions energy: -435.593 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.003 local terms energy: -157.192364 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -49.127 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: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -584.502381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.502381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.994837 (E_RNA) where: Base-Base interactions energy: -427.366 where: short stacking energy: -167.603 Base-Backbone interact. energy: -0.002 local terms energy: -157.626469 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -535.913480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.913480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.422626 (E_RNA) where: Base-Base interactions energy: -395.228 where: short stacking energy: -149.580 Base-Backbone interact. energy: -0.448 local terms energy: -140.746994 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -38.386 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: 366 Temperature: 1.100000 Total energy: -519.351473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.351473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.793335 (E_RNA) where: Base-Base interactions energy: -388.762 where: short stacking energy: -140.170 Base-Backbone interact. energy: 1.160 local terms energy: -133.190864 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -529.379311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.379311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.312044 (E_RNA) where: Base-Base interactions energy: -385.899 where: short stacking energy: -142.024 Base-Backbone interact. energy: 0.642 local terms energy: -145.055149 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -521.240876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.240876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.624916 (E_RNA) where: Base-Base interactions energy: -387.034 where: short stacking energy: -143.375 Base-Backbone interact. energy: 0.196 local terms energy: -135.785979 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -508.875279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.875279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.544755 (E_RNA) where: Base-Base interactions energy: -383.835 where: short stacking energy: -141.144 Base-Backbone interact. energy: 0.560 local terms energy: -131.269927 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 5.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -484.908249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.908249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.679516 (E_RNA) where: Base-Base interactions energy: -360.661 where: short stacking energy: -131.983 Base-Backbone interact. energy: -0.883 local terms energy: -125.135433 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -481.967226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.967226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.765205 (E_RNA) where: Base-Base interactions energy: -353.397 where: short stacking energy: -131.182 Base-Backbone interact. energy: -0.218 local terms energy: -131.469368 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 2.798 (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: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -598.722322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.722322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.158270 (E_RNA) where: Base-Base interactions energy: -437.058 where: short stacking energy: -170.269 Base-Backbone interact. energy: -0.004 local terms energy: -162.096427 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -591.907132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.907132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.094022 (E_RNA) where: Base-Base interactions energy: -427.425 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.001 local terms energy: -164.668161 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -48.677 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: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -584.705231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.705231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.891797 (E_RNA) where: Base-Base interactions energy: -428.223 where: short stacking energy: -166.897 Base-Backbone interact. energy: -0.002 local terms energy: -156.667308 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -537.801453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.801453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.129697 (E_RNA) where: Base-Base interactions energy: -394.004 where: short stacking energy: -131.769 Base-Backbone interact. energy: 0.320 local terms energy: -145.445893 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -527.782442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.782442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.124282 (E_RNA) where: Base-Base interactions energy: -383.716 where: short stacking energy: -139.723 Base-Backbone interact. energy: -1.603 local terms energy: -142.804931 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -513.129244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.129244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.702651 (E_RNA) where: Base-Base interactions energy: -389.521 where: short stacking energy: -141.388 Base-Backbone interact. energy: 0.185 local terms energy: -124.365950 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -524.923993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.923993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.413295 (E_RNA) where: Base-Base interactions energy: -389.623 where: short stacking energy: -141.836 Base-Backbone interact. energy: 1.952 local terms energy: -139.742533 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 2.489 (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: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -509.346576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.346576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.383290 (E_RNA) where: Base-Base interactions energy: -374.137 where: short stacking energy: -139.785 Base-Backbone interact. energy: -0.218 local terms energy: -136.028876 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -470.937827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.937827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.851374 (E_RNA) where: Base-Base interactions energy: -354.402 where: short stacking energy: -131.405 Base-Backbone interact. energy: -1.845 local terms energy: -117.603976 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -486.438031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.438031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.131902 (E_RNA) where: Base-Base interactions energy: -365.144 where: short stacking energy: -128.632 Base-Backbone interact. energy: -0.384 local terms energy: -122.603980 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -586.865815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.865815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.459009 (E_RNA) where: Base-Base interactions energy: -419.407 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.791 local terms energy: -167.260780 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -591.093988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.093988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.263882 (E_RNA) where: Base-Base interactions energy: -427.504 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.004 local terms energy: -165.068939 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -52.630 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -584.366997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.366997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.019387 (E_RNA) where: Base-Base interactions energy: -428.980 where: short stacking energy: -160.771 Base-Backbone interact. energy: -0.012 local terms energy: -156.027241 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -531.139065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.139065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.135740 (E_RNA) where: Base-Base interactions energy: -385.948 where: short stacking energy: -143.376 Base-Backbone interact. energy: -0.280 local terms energy: -146.908019 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -522.745004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.745004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.811766 (E_RNA) where: Base-Base interactions energy: -377.488 where: short stacking energy: -143.577 Base-Backbone interact. energy: -0.143 local terms energy: -146.180230 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -39.352 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: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -528.980579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.980579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.751285 (E_RNA) where: Base-Base interactions energy: -387.765 where: short stacking energy: -135.376 Base-Backbone interact. energy: -0.873 local terms energy: -141.113979 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -501.345622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.345622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.410687 (E_RNA) where: Base-Base interactions energy: -383.382 where: short stacking energy: -135.373 Base-Backbone interact. energy: 2.262 local terms energy: -121.290908 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -500.838329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.838329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.762246 (E_RNA) where: Base-Base interactions energy: -366.396 where: short stacking energy: -134.928 Base-Backbone interact. energy: -0.021 local terms energy: -135.346087 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -480.851690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.851690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.879566 (E_RNA) where: Base-Base interactions energy: -366.756 where: short stacking energy: -129.825 Base-Backbone interact. energy: -0.550 local terms energy: -114.574308 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -494.914688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.914688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.934417 (E_RNA) where: Base-Base interactions energy: -370.390 where: short stacking energy: -138.589 Base-Backbone interact. energy: 2.505 local terms energy: -128.049305 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -36.967 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: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -598.824678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.824678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.952831 (E_RNA) where: Base-Base interactions energy: -434.405 where: short stacking energy: -169.454 Base-Backbone interact. energy: -0.046 local terms energy: -164.506237 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -587.470145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.470145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.683249 (E_RNA) where: Base-Base interactions energy: -431.170 where: short stacking energy: -167.187 Base-Backbone interact. energy: -0.283 local terms energy: -156.230331 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -48.337 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: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -583.312528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.312528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.598913 (E_RNA) where: Base-Base interactions energy: -420.877 where: short stacking energy: -159.291 Base-Backbone interact. energy: -0.008 local terms energy: -162.713996 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -51.433 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: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -530.499164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.499164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.260380 (E_RNA) where: Base-Base interactions energy: -378.789 where: short stacking energy: -140.152 Base-Backbone interact. energy: -0.505 local terms energy: -151.966644 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -532.979069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.979069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.522799 (E_RNA) where: Base-Base interactions energy: -393.045 where: short stacking energy: -144.861 Base-Backbone interact. energy: 1.826 local terms energy: -143.303906 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -514.402807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.402807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.381116 (E_RNA) where: Base-Base interactions energy: -384.384 where: short stacking energy: -146.295 Base-Backbone interact. energy: 1.190 local terms energy: -132.186842 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -522.860936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.860936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.173850 (E_RNA) where: Base-Base interactions energy: -384.442 where: short stacking energy: -134.671 Base-Backbone interact. energy: 2.138 local terms energy: -142.016423 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -505.335091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.335091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.415346 (E_RNA) where: Base-Base interactions energy: -378.374 where: short stacking energy: -142.813 Base-Backbone interact. energy: -2.912 local terms energy: -128.129486 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -37.313 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: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -468.392124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.392124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.604995 (E_RNA) where: Base-Base interactions energy: -351.503 where: short stacking energy: -126.101 Base-Backbone interact. energy: -0.130 local terms energy: -120.929924 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.958 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -477.303044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.303044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.673460 (E_RNA) where: Base-Base interactions energy: -354.040 where: short stacking energy: -129.220 Base-Backbone interact. energy: 0.657 local terms energy: -127.290183 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -595.077038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.077038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.302566 (E_RNA) where: Base-Base interactions energy: -426.010 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.002 local terms energy: -169.383507 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -54.085 Dist. restrs. and SS energy: 0.226 (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: 370 Temperature: 0.950000 Total energy: -583.441484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.441484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.649106 (E_RNA) where: Base-Base interactions energy: -426.060 where: short stacking energy: -163.069 Base-Backbone interact. energy: -0.261 local terms energy: -157.327773 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -50.445 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: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -583.872462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.872462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.740054 (E_RNA) where: Base-Base interactions energy: -425.183 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.007 local terms energy: -159.656518 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -49.771 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: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -534.191213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.191213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.685489 (E_RNA) where: Base-Base interactions energy: -401.161 where: short stacking energy: -143.806 Base-Backbone interact. energy: -0.611 local terms energy: -132.914132 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -38.682 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: 370 Temperature: 1.100000 Total energy: -534.968410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.968410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.427242 (E_RNA) where: Base-Base interactions energy: -385.940 where: short stacking energy: -138.255 Base-Backbone interact. energy: -0.897 local terms energy: -148.590047 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -41.055 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: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -514.769757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.769757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.104972 (E_RNA) where: Base-Base interactions energy: -387.354 where: short stacking energy: -148.876 Base-Backbone interact. energy: -0.464 local terms energy: -129.287086 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -40.746 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: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -502.922743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.922743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.472758 (E_RNA) where: Base-Base interactions energy: -376.771 where: short stacking energy: -137.539 Base-Backbone interact. energy: 0.249 local terms energy: -132.950957 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -42.626 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: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -508.191499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.191499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.707616 (E_RNA) where: Base-Base interactions energy: -370.167 where: short stacking energy: -131.526 Base-Backbone interact. energy: 0.391 local terms energy: -141.932519 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -477.595011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.595011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.003071 (E_RNA) where: Base-Base interactions energy: -359.550 where: short stacking energy: -135.367 Base-Backbone interact. energy: 1.113 local terms energy: -123.565625 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 4.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -467.289423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.289423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.564843 (E_RNA) where: Base-Base interactions energy: -346.394 where: short stacking energy: -125.330 Base-Backbone interact. energy: -1.484 local terms energy: -121.687025 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -37.563 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: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -598.640262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.640262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.320533 (E_RNA) where: Base-Base interactions energy: -431.071 where: short stacking energy: -172.423 Base-Backbone interact. energy: -0.004 local terms energy: -168.865944 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -584.651761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.651761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.048088 (E_RNA) where: Base-Base interactions energy: -427.784 where: short stacking energy: -167.524 Base-Backbone interact. energy: -0.002 local terms energy: -157.262733 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -49.332 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: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -578.444635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.444635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.752006 (E_RNA) where: Base-Base interactions energy: -424.431 where: short stacking energy: -164.415 Base-Backbone interact. energy: -0.008 local terms energy: -154.312289 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -538.815725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.815725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.722661 (E_RNA) where: Base-Base interactions energy: -384.731 where: short stacking energy: -139.752 Base-Backbone interact. energy: -0.730 local terms energy: -156.262286 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -530.006231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.006231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.368280 (E_RNA) where: Base-Base interactions energy: -389.272 where: short stacking energy: -147.925 Base-Backbone interact. energy: 1.050 local terms energy: -147.146448 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 5.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -509.049956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.049956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.555994 (E_RNA) where: Base-Base interactions energy: -377.427 where: short stacking energy: -134.984 Base-Backbone interact. energy: -0.033 local terms energy: -133.096364 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -502.889398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.889398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.219219 (E_RNA) where: Base-Base interactions energy: -365.726 where: short stacking energy: -132.148 Base-Backbone interact. energy: 0.271 local terms energy: -139.764962 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -39.801 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: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -478.823548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.823548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.101342 (E_RNA) where: Base-Base interactions energy: -362.111 where: short stacking energy: -133.095 Base-Backbone interact. energy: -0.390 local terms energy: -118.599938 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -12.310 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -498.248636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.248636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.334763 (E_RNA) where: Base-Base interactions energy: -372.609 where: short stacking energy: -140.653 Base-Backbone interact. energy: -1.236 local terms energy: -125.489745 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -475.443050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.443050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.959445 (E_RNA) where: Base-Base interactions energy: -344.024 where: short stacking energy: -127.661 Base-Backbone interact. energy: -1.241 local terms energy: -132.693920 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -591.853836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.853836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.074367 (E_RNA) where: Base-Base interactions energy: -431.447 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.003 local terms energy: -160.625153 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -50.232 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: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -580.650733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.650733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.816851 (E_RNA) where: Base-Base interactions energy: -425.571 where: short stacking energy: -160.620 Base-Backbone interact. energy: -0.001 local terms energy: -155.245039 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -570.235888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.235888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.535188 (E_RNA) where: Base-Base interactions energy: -417.631 where: short stacking energy: -161.464 Base-Backbone interact. energy: -0.002 local terms energy: -152.902474 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -534.867547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.867547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.273967 (E_RNA) where: Base-Base interactions energy: -390.185 where: short stacking energy: -147.601 Base-Backbone interact. energy: -0.030 local terms energy: -146.059813 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -534.618690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.618690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.199568 (E_RNA) where: Base-Base interactions energy: -392.669 where: short stacking energy: -148.294 Base-Backbone interact. energy: 0.418 local terms energy: -142.948801 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -42.594 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: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -522.954324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.954324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.509593 (E_RNA) where: Base-Base interactions energy: -392.597 where: short stacking energy: -144.894 Base-Backbone interact. energy: -0.383 local terms energy: -130.529890 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -38.724 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: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -515.112288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.112288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.226999 (E_RNA) where: Base-Base interactions energy: -381.233 where: short stacking energy: -144.027 Base-Backbone interact. energy: -0.055 local terms energy: -136.939606 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -495.875200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.875200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.973330 (E_RNA) where: Base-Base interactions energy: -370.201 where: short stacking energy: -133.824 Base-Backbone interact. energy: -0.159 local terms energy: -126.613030 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -472.358028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.358028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.570925 (E_RNA) where: Base-Base interactions energy: -357.196 where: short stacking energy: -132.927 Base-Backbone interact. energy: -1.543 local terms energy: -117.112333 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -474.557382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.557382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.961696 (E_RNA) where: Base-Base interactions energy: -356.689 where: short stacking energy: -133.932 Base-Backbone interact. energy: -0.640 local terms energy: -118.632216 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -11.767 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -592.612870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.612870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.926033 (E_RNA) where: Base-Base interactions energy: -427.261 where: short stacking energy: -162.942 Base-Backbone interact. energy: -0.123 local terms energy: -165.541954 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -50.145 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: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -580.147189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.147189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.326446 (E_RNA) where: Base-Base interactions energy: -422.421 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.173 local terms energy: -157.731835 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -579.732465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.732465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.774491 (E_RNA) where: Base-Base interactions energy: -424.882 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.045 local terms energy: -154.847909 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -537.352817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.352817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.946256 (E_RNA) where: Base-Base interactions energy: -386.981 where: short stacking energy: -143.819 Base-Backbone interact. energy: -0.955 local terms energy: -150.010386 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -512.437393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.437393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.717184 (E_RNA) where: Base-Base interactions energy: -378.593 where: short stacking energy: -141.402 Base-Backbone interact. energy: 0.629 local terms energy: -137.753885 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 3.280 (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: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -520.065339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.065339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.623913 (E_RNA) where: Base-Base interactions energy: -383.133 where: short stacking energy: -139.484 Base-Backbone interact. energy: 2.602 local terms energy: -143.092866 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -503.769948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.769948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.032189 (E_RNA) where: Base-Base interactions energy: -370.056 where: short stacking energy: -133.872 Base-Backbone interact. energy: 1.209 local terms energy: -136.185213 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -40.342 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: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -501.750508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.750508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.038684 (E_RNA) where: Base-Base interactions energy: -374.152 where: short stacking energy: -135.403 Base-Backbone interact. energy: -0.993 local terms energy: -128.504545 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -493.594514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.594514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.807095 (E_RNA) where: Base-Base interactions energy: -361.167 where: short stacking energy: -132.788 Base-Backbone interact. energy: -0.982 local terms energy: -132.671378 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -485.905917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.905917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.693106 (E_RNA) where: Base-Base interactions energy: -357.571 where: short stacking energy: -125.145 Base-Backbone interact. energy: -0.506 local terms energy: -133.615438 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -34.014 Dist. restrs. and SS energy: 5.787 (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: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -593.360562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.360562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.947467 (E_RNA) where: Base-Base interactions energy: -427.137 where: short stacking energy: -164.942 Base-Backbone interact. energy: -0.003 local terms energy: -166.807349 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -49.854 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: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -578.036583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.036583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.466696 (E_RNA) where: Base-Base interactions energy: -419.918 where: short stacking energy: -163.670 Base-Backbone interact. energy: -0.028 local terms energy: -158.520285 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -50.897 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: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -579.008539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.008539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.124838 (E_RNA) where: Base-Base interactions energy: -427.541 where: short stacking energy: -161.169 Base-Backbone interact. energy: -0.004 local terms energy: -151.580291 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -551.324871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.324871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.964012 (E_RNA) where: Base-Base interactions energy: -404.298 where: short stacking energy: -152.049 Base-Backbone interact. energy: 0.229 local terms energy: -147.895077 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -41.022 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: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -534.685743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.685743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.899603 (E_RNA) where: Base-Base interactions energy: -401.550 where: short stacking energy: -153.660 Base-Backbone interact. energy: 3.310 local terms energy: -137.659773 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -515.430430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.430430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.120521 (E_RNA) where: Base-Base interactions energy: -381.452 where: short stacking energy: -142.955 Base-Backbone interact. energy: 3.287 local terms energy: -138.955906 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -520.735679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.735679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.675256 (E_RNA) where: Base-Base interactions energy: -385.241 where: short stacking energy: -151.398 Base-Backbone interact. energy: -0.832 local terms energy: -135.602893 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -43.459 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: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -489.610184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.610184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.541799 (E_RNA) where: Base-Base interactions energy: -369.602 where: short stacking energy: -134.343 Base-Backbone interact. energy: 0.908 local terms energy: -125.497775 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -498.471940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.471940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.114368 (E_RNA) where: Base-Base interactions energy: -364.199 where: short stacking energy: -138.164 Base-Backbone interact. energy: -1.120 local terms energy: -134.795722 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -487.020435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.020435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.275790 (E_RNA) where: Base-Base interactions energy: -356.644 where: short stacking energy: -127.244 Base-Backbone interact. energy: 0.770 local terms energy: -137.402634 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 6.255 (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: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -591.783538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.783538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.645863 (E_RNA) where: Base-Base interactions energy: -435.570 where: short stacking energy: -170.303 Base-Backbone interact. energy: -0.001 local terms energy: -157.075193 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -48.831 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: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -585.229507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.229507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.375293 (E_RNA) where: Base-Base interactions energy: -417.704 where: short stacking energy: -165.028 Base-Backbone interact. energy: -0.174 local terms energy: -167.497514 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -49.947 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: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -584.876543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.876543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.191683 (E_RNA) where: Base-Base interactions energy: -422.101 where: short stacking energy: -167.006 Base-Backbone interact. energy: -0.004 local terms energy: -163.086863 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -50.387 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: 375 Temperature: 1.050000 Total energy: -520.580881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.580881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.904538 (E_RNA) where: Base-Base interactions energy: -373.566 where: short stacking energy: -133.686 Base-Backbone interact. energy: -2.260 local terms energy: -146.078098 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -532.695460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.695460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.094580 (E_RNA) where: Base-Base interactions energy: -394.905 where: short stacking energy: -140.309 Base-Backbone interact. energy: -1.753 local terms energy: -136.437339 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -522.482029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.482029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.980297 (E_RNA) where: Base-Base interactions energy: -386.423 where: short stacking energy: -144.172 Base-Backbone interact. energy: -0.021 local terms energy: -137.536243 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -40.061 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: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -526.445506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.445506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.333360 (E_RNA) where: Base-Base interactions energy: -394.194 where: short stacking energy: -144.259 Base-Backbone interact. energy: 0.014 local terms energy: -133.153016 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -493.422820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.422820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.769184 (E_RNA) where: Base-Base interactions energy: -366.710 where: short stacking energy: -134.782 Base-Backbone interact. energy: -1.431 local terms energy: -126.628276 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -497.359012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.359012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.313796 (E_RNA) where: Base-Base interactions energy: -368.873 where: short stacking energy: -131.449 Base-Backbone interact. energy: 0.351 local terms energy: -133.071396 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -481.371146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.371146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.131483 (E_RNA) where: Base-Base interactions energy: -362.536 where: short stacking energy: -134.425 Base-Backbone interact. energy: 0.009 local terms energy: -122.604447 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -592.700221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.700221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.076699 (E_RNA) where: Base-Base interactions energy: -427.593 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.001 local terms energy: -165.482231 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -47.856 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: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -592.191263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.191263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.503649 (E_RNA) where: Base-Base interactions energy: -426.695 where: short stacking energy: -160.460 Base-Backbone interact. energy: -0.000 local terms energy: -165.808454 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -581.820012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.820012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.173618 (E_RNA) where: Base-Base interactions energy: -428.768 where: short stacking energy: -165.379 Base-Backbone interact. energy: -0.001 local terms energy: -153.405056 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -47.731 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: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -516.681271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.681271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.286806 (E_RNA) where: Base-Base interactions energy: -376.456 where: short stacking energy: -142.131 Base-Backbone interact. energy: 1.602 local terms energy: -143.432139 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -528.833829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.833829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.020464 (E_RNA) where: Base-Base interactions energy: -396.968 where: short stacking energy: -143.322 Base-Backbone interact. energy: -1.357 local terms energy: -130.695302 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -40.389 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: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -516.751321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.751321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.895228 (E_RNA) where: Base-Base interactions energy: -378.476 where: short stacking energy: -139.591 Base-Backbone interact. energy: -0.282 local terms energy: -139.136740 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -40.275 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: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -512.219022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.219022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.740843 (E_RNA) where: Base-Base interactions energy: -379.013 where: short stacking energy: -139.343 Base-Backbone interact. energy: 0.145 local terms energy: -133.872228 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -483.661797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.661797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.853993 (E_RNA) where: Base-Base interactions energy: -367.391 where: short stacking energy: -129.544 Base-Backbone interact. energy: -0.090 local terms energy: -119.373065 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -460.864758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.864758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.705946 (E_RNA) where: Base-Base interactions energy: -332.029 where: short stacking energy: -128.575 Base-Backbone interact. energy: -0.013 local terms energy: -131.663588 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -490.034503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.034503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.368537 (E_RNA) where: Base-Base interactions energy: -361.730 where: short stacking energy: -140.424 Base-Backbone interact. energy: -0.583 local terms energy: -129.056093 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -595.596475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.596475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.974464 (E_RNA) where: Base-Base interactions energy: -425.620 where: short stacking energy: -164.519 Base-Backbone interact. energy: -0.000 local terms energy: -170.354564 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -52.386 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: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -588.239555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.239555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.794860 (E_RNA) where: Base-Base interactions energy: -423.818 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.157 local terms energy: -164.819666 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -592.740304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.740304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.125751 (E_RNA) where: Base-Base interactions energy: -427.537 where: short stacking energy: -169.306 Base-Backbone interact. energy: -0.001 local terms energy: -165.587986 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -527.888068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.888068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.442663 (E_RNA) where: Base-Base interactions energy: -387.206 where: short stacking energy: -143.044 Base-Backbone interact. energy: 3.207 local terms energy: -144.443921 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -40.565 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: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -506.237017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.237017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.500827 (E_RNA) where: Base-Base interactions energy: -365.665 where: short stacking energy: -141.713 Base-Backbone interact. energy: 1.103 local terms energy: -145.938652 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -39.382 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: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -514.588269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.588269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.586818 (E_RNA) where: Base-Base interactions energy: -386.331 where: short stacking energy: -140.789 Base-Backbone interact. energy: 0.231 local terms energy: -133.486856 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -42.363 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -507.364045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.364045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.257046 (E_RNA) where: Base-Base interactions energy: -378.505 where: short stacking energy: -137.670 Base-Backbone interact. energy: 0.322 local terms energy: -131.073815 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 1.893 (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: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -481.420185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.420185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.418862 (E_RNA) where: Base-Base interactions energy: -354.816 where: short stacking energy: -136.485 Base-Backbone interact. energy: -0.027 local terms energy: -130.634486 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -458.872118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.872118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.938252 (E_RNA) where: Base-Base interactions energy: -354.147 where: short stacking energy: -127.746 Base-Backbone interact. energy: 2.497 local terms energy: -108.475884 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -34.049 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -459.142989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.142989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.384084 (E_RNA) where: Base-Base interactions energy: -344.608 where: short stacking energy: -130.831 Base-Backbone interact. energy: -0.941 local terms energy: -116.835197 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -599.992649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.992649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.038682 (E_RNA) where: Base-Base interactions energy: -433.656 where: short stacking energy: -167.737 Base-Backbone interact. energy: -0.292 local terms energy: -166.090531 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -577.103373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.103373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.777155 (E_RNA) where: Base-Base interactions energy: -423.029 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.002 local terms energy: -154.746051 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -50.000 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: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -581.571330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.571330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.001547 (E_RNA) where: Base-Base interactions energy: -421.540 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.008 local terms energy: -160.477372 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -530.888770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.888770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.191428 (E_RNA) where: Base-Base interactions energy: -396.402 where: short stacking energy: -142.932 Base-Backbone interact. energy: -0.085 local terms energy: -134.703771 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -516.975490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.975490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.532363 (E_RNA) where: Base-Base interactions energy: -397.988 where: short stacking energy: -147.022 Base-Backbone interact. energy: 3.128 local terms energy: -122.672690 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -503.027527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.027527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.840452 (E_RNA) where: Base-Base interactions energy: -370.037 where: short stacking energy: -131.026 Base-Backbone interact. energy: -0.671 local terms energy: -134.131794 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -499.945396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.945396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.602898 (E_RNA) where: Base-Base interactions energy: -377.460 where: short stacking energy: -138.323 Base-Backbone interact. energy: 1.587 local terms energy: -125.729990 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -494.469190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.469190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.504397 (E_RNA) where: Base-Base interactions energy: -363.331 where: short stacking energy: -126.447 Base-Backbone interact. energy: -0.326 local terms energy: -131.847198 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -37.587 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: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -503.525596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.525596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.737577 (E_RNA) where: Base-Base interactions energy: -375.295 where: short stacking energy: -133.725 Base-Backbone interact. energy: 3.059 local terms energy: -132.501356 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -466.948340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.948340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.959674 (E_RNA) where: Base-Base interactions energy: -350.542 where: short stacking energy: -126.656 Base-Backbone interact. energy: -0.195 local terms energy: -118.222317 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -591.853202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.853202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.915840 (E_RNA) where: Base-Base interactions energy: -427.812 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.011 local terms energy: -164.093170 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -582.154332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.154332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.320165 (E_RNA) where: Base-Base interactions energy: -418.727 where: short stacking energy: -161.391 Base-Backbone interact. energy: -0.002 local terms energy: -163.906368 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -583.341798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.341798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.529724 (E_RNA) where: Base-Base interactions energy: -414.214 where: short stacking energy: -159.224 Base-Backbone interact. energy: -0.002 local terms energy: -169.313328 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -51.669 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: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -532.784878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.784878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.135899 (E_RNA) where: Base-Base interactions energy: -395.936 where: short stacking energy: -145.553 Base-Backbone interact. energy: 0.749 local terms energy: -137.948857 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -38.579 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: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -530.647755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.647755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.012670 (E_RNA) where: Base-Base interactions energy: -392.677 where: short stacking energy: -145.333 Base-Backbone interact. energy: -0.461 local terms energy: -138.874818 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -528.139981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.139981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.308549 (E_RNA) where: Base-Base interactions energy: -388.838 where: short stacking energy: -144.675 Base-Backbone interact. energy: 1.058 local terms energy: -141.528129 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -495.300946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.300946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.425488 (E_RNA) where: Base-Base interactions energy: -363.623 where: short stacking energy: -135.229 Base-Backbone interact. energy: 0.716 local terms energy: -134.517858 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -503.631721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.631721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.359570 (E_RNA) where: Base-Base interactions energy: -374.403 where: short stacking energy: -134.919 Base-Backbone interact. energy: 0.214 local terms energy: -132.170934 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -466.864795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.864795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.871483 (E_RNA) where: Base-Base interactions energy: -347.860 where: short stacking energy: -123.839 Base-Backbone interact. energy: 0.232 local terms energy: -123.243001 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -35.559 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: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -436.303018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.303018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.466241 (E_RNA) where: Base-Base interactions energy: -315.193 where: short stacking energy: -125.906 Base-Backbone interact. energy: -1.040 local terms energy: -127.257933 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -591.914379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.914379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.311115 (E_RNA) where: Base-Base interactions energy: -435.047 where: short stacking energy: -166.089 Base-Backbone interact. energy: -0.000 local terms energy: -157.264147 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -47.209 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: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -589.428454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.428454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.938615 (E_RNA) where: Base-Base interactions energy: -428.596 where: short stacking energy: -162.233 Base-Backbone interact. energy: -0.001 local terms energy: -163.181866 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.840 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -575.005964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.005964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.374242 (E_RNA) where: Base-Base interactions energy: -423.003 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.008 local terms energy: -152.363878 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -522.051213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.051213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.327122 (E_RNA) where: Base-Base interactions energy: -382.374 where: short stacking energy: -140.071 Base-Backbone interact. energy: 2.414 local terms energy: -142.366817 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -519.976615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.976615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.817670 (E_RNA) where: Base-Base interactions energy: -377.665 where: short stacking energy: -136.226 Base-Backbone interact. energy: 1.029 local terms energy: -145.182014 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -516.699855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.699855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.503908 (E_RNA) where: Base-Base interactions energy: -375.740 where: short stacking energy: -132.592 Base-Backbone interact. energy: -0.295 local terms energy: -142.469121 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -506.027032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.027032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.455594 (E_RNA) where: Base-Base interactions energy: -376.824 where: short stacking energy: -137.293 Base-Backbone interact. energy: 2.158 local terms energy: -134.790545 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -491.639212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.639212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.358043 (E_RNA) where: Base-Base interactions energy: -373.394 where: short stacking energy: -133.728 Base-Backbone interact. energy: -0.612 local terms energy: -119.351452 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -489.355780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.355780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.143648 (E_RNA) where: Base-Base interactions energy: -360.960 where: short stacking energy: -134.305 Base-Backbone interact. energy: -0.712 local terms energy: -129.471277 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -453.690936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.690936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.368049 (E_RNA) where: Base-Base interactions energy: -338.851 where: short stacking energy: -127.080 Base-Backbone interact. energy: -2.249 local terms energy: -114.267865 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -31.412 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: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -589.823306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.823306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.146084 (E_RNA) where: Base-Base interactions energy: -425.437 where: short stacking energy: -164.393 Base-Backbone interact. energy: -0.042 local terms energy: -164.691320 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -586.922764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.922764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.982173 (E_RNA) where: Base-Base interactions energy: -426.996 where: short stacking energy: -162.939 Base-Backbone interact. energy: -0.042 local terms energy: -160.944115 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -47.951 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: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -582.590121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.590121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.767191 (E_RNA) where: Base-Base interactions energy: -426.905 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.001 local terms energy: -155.861656 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -547.429634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.429634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.079014 (E_RNA) where: Base-Base interactions energy: -399.128 where: short stacking energy: -149.277 Base-Backbone interact. energy: 0.014 local terms energy: -148.964407 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -40.497 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: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -526.347980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.347980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.396861 (E_RNA) where: Base-Base interactions energy: -381.393 where: short stacking energy: -136.612 Base-Backbone interact. energy: -1.553 local terms energy: -144.450517 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -42.490 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: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -517.870950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.870950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.616382 (E_RNA) where: Base-Base interactions energy: -376.911 where: short stacking energy: -140.537 Base-Backbone interact. energy: 1.182 local terms energy: -142.887483 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -508.660580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.660580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.566569 (E_RNA) where: Base-Base interactions energy: -376.875 where: short stacking energy: -137.114 Base-Backbone interact. energy: -0.024 local terms energy: -132.668286 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -490.917950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.917950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.425046 (E_RNA) where: Base-Base interactions energy: -362.515 where: short stacking energy: -131.029 Base-Backbone interact. energy: 2.370 local terms energy: -132.279507 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -480.752525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.752525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.902253 (E_RNA) where: Base-Base interactions energy: -347.300 where: short stacking energy: -131.907 Base-Backbone interact. energy: 2.129 local terms energy: -138.730964 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -450.704192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.704192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.344377 (E_RNA) where: Base-Base interactions energy: -330.931 where: short stacking energy: -116.661 Base-Backbone interact. energy: 0.503 local terms energy: -125.916847 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: 5.640 (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: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -597.426288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.426288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.544979 (E_RNA) where: Base-Base interactions energy: -428.654 where: short stacking energy: -162.891 Base-Backbone interact. energy: -0.003 local terms energy: -168.888084 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -588.354343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.354343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.184920 (E_RNA) where: Base-Base interactions energy: -427.933 where: short stacking energy: -165.714 Base-Backbone interact. energy: -0.005 local terms energy: -161.247003 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -49.713 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: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -586.792686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.792686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.167568 (E_RNA) where: Base-Base interactions energy: -428.281 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.239 local terms energy: -158.648183 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -52.613 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: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -527.588853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.588853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.810691 (E_RNA) where: Base-Base interactions energy: -388.442 where: short stacking energy: -144.562 Base-Backbone interact. energy: -0.665 local terms energy: -140.704295 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -521.242165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.242165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.647418 (E_RNA) where: Base-Base interactions energy: -380.836 where: short stacking energy: -138.042 Base-Backbone interact. energy: -0.022 local terms energy: -140.789469 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -521.343605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.343605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.208638 (E_RNA) where: Base-Base interactions energy: -378.731 where: short stacking energy: -145.801 Base-Backbone interact. energy: -1.006 local terms energy: -142.471398 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -507.421912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.421912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.229762 (E_RNA) where: Base-Base interactions energy: -388.254 where: short stacking energy: -133.830 Base-Backbone interact. energy: -0.403 local terms energy: -120.572980 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -34.740 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: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -481.605895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.605895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.980305 (E_RNA) where: Base-Base interactions energy: -365.774 where: short stacking energy: -132.494 Base-Backbone interact. energy: 7.537 local terms energy: -124.958642 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 1.374 (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: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -485.304487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.304487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.341720 (E_RNA) where: Base-Base interactions energy: -363.269 where: short stacking energy: -132.400 Base-Backbone interact. energy: 4.796 local terms energy: -128.868010 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -455.847716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.847716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.198386 (E_RNA) where: Base-Base interactions energy: -357.661 where: short stacking energy: -128.053 Base-Backbone interact. energy: 0.099 local terms energy: -100.635673 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -601.346294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.346294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.538904 (E_RNA) where: Base-Base interactions energy: -432.123 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.001 local terms energy: -169.415241 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -51.753 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: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -589.068031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.068031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.464399 (E_RNA) where: Base-Base interactions energy: -428.060 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.001 local terms energy: -161.906671 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -581.868634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.868634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.072627 (E_RNA) where: Base-Base interactions energy: -419.447 where: short stacking energy: -160.681 Base-Backbone interact. energy: -0.123 local terms energy: -162.503548 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -547.229501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.229501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.078549 (E_RNA) where: Base-Base interactions energy: -387.616 where: short stacking energy: -142.154 Base-Backbone interact. energy: -1.091 local terms energy: -160.002397 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -41.868 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -539.605152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.605152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.706158 (E_RNA) where: Base-Base interactions energy: -392.403 where: short stacking energy: -139.766 Base-Backbone interact. energy: -0.748 local terms energy: -148.554954 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -40.715 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: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -527.915548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.915548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.584464 (E_RNA) where: Base-Base interactions energy: -382.649 where: short stacking energy: -138.153 Base-Backbone interact. energy: -0.547 local terms energy: -146.387747 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -43.617 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: 383 Temperature: 1.200000 Total energy: -520.521621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.521621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.126262 (E_RNA) where: Base-Base interactions energy: -380.768 where: short stacking energy: -145.782 Base-Backbone interact. energy: 2.954 local terms energy: -144.643154 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -492.415867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.415867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.226304 (E_RNA) where: Base-Base interactions energy: -377.033 where: short stacking energy: -142.034 Base-Backbone interact. energy: 3.759 local terms energy: -122.951902 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -472.248784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.248784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.562951 (E_RNA) where: Base-Base interactions energy: -351.306 where: short stacking energy: -128.023 Base-Backbone interact. energy: 1.053 local terms energy: -124.310229 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -38.347 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: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -459.307456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.307456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.628203 (E_RNA) where: Base-Base interactions energy: -344.249 where: short stacking energy: -118.437 Base-Backbone interact. energy: 0.238 local terms energy: -120.616752 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -32.446 Dist. restrs. and SS energy: 5.321 (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: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -596.729122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.729122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.365743 (E_RNA) where: Base-Base interactions energy: -435.997 where: short stacking energy: -168.619 Base-Backbone interact. energy: -0.009 local terms energy: -161.359730 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -49.232 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: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -590.663522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.663522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.910659 (E_RNA) where: Base-Base interactions energy: -420.459 where: short stacking energy: -158.984 Base-Backbone interact. energy: -0.001 local terms energy: -171.136318 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -568.516368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.516368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.172514 (E_RNA) where: Base-Base interactions energy: -414.509 where: short stacking energy: -159.067 Base-Backbone interact. energy: -0.010 local terms energy: -154.653277 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -534.719369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.719369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.116043 (E_RNA) where: Base-Base interactions energy: -394.530 where: short stacking energy: -144.934 Base-Backbone interact. energy: -0.628 local terms energy: -143.957596 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -532.045316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.045316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.494961 (E_RNA) where: Base-Base interactions energy: -399.680 where: short stacking energy: -150.576 Base-Backbone interact. energy: 2.055 local terms energy: -134.870380 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -41.271 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -524.533659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.533659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.371402 (E_RNA) where: Base-Base interactions energy: -386.979 where: short stacking energy: -145.430 Base-Backbone interact. energy: -0.341 local terms energy: -138.051105 where: bonds (distance) C4'-P energy: -9.660 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -493.672289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.672289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.808129 (E_RNA) where: Base-Base interactions energy: -357.798 where: short stacking energy: -127.404 Base-Backbone interact. energy: 4.364 local terms energy: -142.373631 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -43.134 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: 384 Temperature: 1.250000 Total energy: -513.635094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.635094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.406927 (E_RNA) where: Base-Base interactions energy: -367.309 where: short stacking energy: -137.647 Base-Backbone interact. energy: -0.976 local terms energy: -146.121817 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -485.838922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.838922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.740909 (E_RNA) where: Base-Base interactions energy: -367.431 where: short stacking energy: -129.341 Base-Backbone interact. energy: 2.197 local terms energy: -123.506423 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -478.125643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.125643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.961839 (E_RNA) where: Base-Base interactions energy: -359.840 where: short stacking energy: -141.189 Base-Backbone interact. energy: -0.533 local terms energy: -120.588413 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -595.633256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.633256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.996345 (E_RNA) where: Base-Base interactions energy: -429.116 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.001 local terms energy: -166.879520 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -50.618 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: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -593.562442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.562442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.154498 (E_RNA) where: Base-Base interactions energy: -428.301 where: short stacking energy: -160.526 Base-Backbone interact. energy: -0.489 local terms energy: -165.364992 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -579.644199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.644199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.793299 (E_RNA) where: Base-Base interactions energy: -419.486 where: short stacking energy: -159.579 Base-Backbone interact. energy: -0.002 local terms energy: -160.305204 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -533.058249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.058249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.810997 (E_RNA) where: Base-Base interactions energy: -400.421 where: short stacking energy: -145.614 Base-Backbone interact. energy: 6.611 local terms energy: -140.001143 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -38.424 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: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -531.628677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.628677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.109049 (E_RNA) where: Base-Base interactions energy: -399.772 where: short stacking energy: -148.805 Base-Backbone interact. energy: 0.432 local terms energy: -134.934234 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -547.866647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.866647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.666276 (E_RNA) where: Base-Base interactions energy: -399.122 where: short stacking energy: -151.659 Base-Backbone interact. energy: -0.424 local terms energy: -149.120850 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -501.084382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.084382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.945897 (E_RNA) where: Base-Base interactions energy: -367.779 where: short stacking energy: -132.523 Base-Backbone interact. energy: -0.736 local terms energy: -138.430674 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 5.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -500.830010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.830010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.093384 (E_RNA) where: Base-Base interactions energy: -367.225 where: short stacking energy: -135.150 Base-Backbone interact. energy: -2.429 local terms energy: -131.439426 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -40.322 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: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -488.475479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.475479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.655179 (E_RNA) where: Base-Base interactions energy: -363.991 where: short stacking energy: -136.033 Base-Backbone interact. energy: 2.656 local terms energy: -132.320051 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 5.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -459.927672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.927672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.219223 (E_RNA) where: Base-Base interactions energy: -341.862 where: short stacking energy: -126.642 Base-Backbone interact. energy: -0.403 local terms energy: -120.954151 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -592.609915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.609915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.827224 (E_RNA) where: Base-Base interactions energy: -428.158 where: short stacking energy: -164.525 Base-Backbone interact. energy: -0.001 local terms energy: -164.668057 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -50.390 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: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -590.472322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.472322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.713248 (E_RNA) where: Base-Base interactions energy: -432.030 where: short stacking energy: -167.529 Base-Backbone interact. energy: -0.000 local terms energy: -158.682871 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -49.551 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: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -583.746311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.746311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.963535 (E_RNA) where: Base-Base interactions energy: -427.289 where: short stacking energy: -164.890 Base-Backbone interact. energy: -0.003 local terms energy: -156.671257 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -526.638542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.638542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.708009 (E_RNA) where: Base-Base interactions energy: -389.261 where: short stacking energy: -143.639 Base-Backbone interact. energy: 1.279 local terms energy: -139.725769 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -37.177 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: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -538.007257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.007257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.218958 (E_RNA) where: Base-Base interactions energy: -397.074 where: short stacking energy: -143.436 Base-Backbone interact. energy: -1.064 local terms energy: -147.099770 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 6.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -516.784828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.784828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.075578 (E_RNA) where: Base-Base interactions energy: -372.580 where: short stacking energy: -142.525 Base-Backbone interact. energy: -0.923 local terms energy: -144.572955 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -516.018807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.018807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.197320 (E_RNA) where: Base-Base interactions energy: -382.743 where: short stacking energy: -141.955 Base-Backbone interact. energy: -1.873 local terms energy: -133.581177 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 2.179 (S_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: 386 Temperature: 1.250000 Total energy: -494.002046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.002046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.480288 (E_RNA) where: Base-Base interactions energy: -362.772 where: short stacking energy: -131.828 Base-Backbone interact. energy: 2.080 local terms energy: -134.788990 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -38.387 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: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -490.658849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.658849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.808734 (E_RNA) where: Base-Base interactions energy: -360.199 where: short stacking energy: -128.698 Base-Backbone interact. energy: 0.725 local terms energy: -135.334227 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -476.511840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.511840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.350219 (E_RNA) where: Base-Base interactions energy: -354.089 where: short stacking energy: -130.915 Base-Backbone interact. energy: -0.184 local terms energy: -124.077781 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -595.941088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.941088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.428273 (E_RNA) where: Base-Base interactions energy: -430.463 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.451 local terms energy: -165.514872 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -585.966476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.966476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.442123 (E_RNA) where: Base-Base interactions energy: -422.011 where: short stacking energy: -161.242 Base-Backbone interact. energy: -0.042 local terms energy: -164.389130 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -585.916814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.916814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.237024 (E_RNA) where: Base-Base interactions energy: -428.704 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.048 local terms energy: -157.918166 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -526.576346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.576346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.426982 (E_RNA) where: Base-Base interactions energy: -383.802 where: short stacking energy: -143.499 Base-Backbone interact. energy: -0.758 local terms energy: -144.866478 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -39.734 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: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -520.667647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.667647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.599097 (E_RNA) where: Base-Base interactions energy: -387.801 where: short stacking energy: -141.555 Base-Backbone interact. energy: 1.425 local terms energy: -139.618131 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -35.794 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -532.076796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.076796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.696910 (E_RNA) where: Base-Base interactions energy: -394.388 where: short stacking energy: -145.516 Base-Backbone interact. energy: 0.318 local terms energy: -138.627544 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -509.889851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.889851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.122204 (E_RNA) where: Base-Base interactions energy: -372.054 where: short stacking energy: -141.337 Base-Backbone interact. energy: 0.177 local terms energy: -138.245879 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -38.368 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: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -510.440253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.440253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.662434 (E_RNA) where: Base-Base interactions energy: -379.238 where: short stacking energy: -136.479 Base-Backbone interact. energy: 0.006 local terms energy: -132.430514 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -501.094158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.094158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.199921 (E_RNA) where: Base-Base interactions energy: -375.536 where: short stacking energy: -141.513 Base-Backbone interact. energy: -1.125 local terms energy: -127.538092 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -472.614748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.614748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.836712 (E_RNA) where: Base-Base interactions energy: -348.532 where: short stacking energy: -127.535 Base-Backbone interact. energy: 0.740 local terms energy: -129.044354 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -592.749499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.749499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.053806 (E_RNA) where: Base-Base interactions energy: -431.018 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.007 local terms energy: -162.028152 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -50.877 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: 388 Temperature: 0.950000 Total energy: -581.358701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.358701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.951731 (E_RNA) where: Base-Base interactions energy: -424.239 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.002 local terms energy: -157.711150 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -551.492609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.492609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.033135 (E_RNA) where: Base-Base interactions energy: -401.139 where: short stacking energy: -147.316 Base-Backbone interact. energy: -0.516 local terms energy: -150.398350 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -575.017785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.017785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.490357 (E_RNA) where: Base-Base interactions energy: -415.887 where: short stacking energy: -162.935 Base-Backbone interact. energy: -0.001 local terms energy: -160.690712 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -539.999661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.999661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.716037 (E_RNA) where: Base-Base interactions energy: -393.982 where: short stacking energy: -148.152 Base-Backbone interact. energy: 0.138 local terms energy: -147.064548 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -529.010485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.010485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.109917 (E_RNA) where: Base-Base interactions energy: -391.432 where: short stacking energy: -143.397 Base-Backbone interact. energy: -1.113 local terms energy: -139.565191 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -37.455 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: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -509.423096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.423096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.729216 (E_RNA) where: Base-Base interactions energy: -379.933 where: short stacking energy: -140.932 Base-Backbone interact. energy: -0.924 local terms energy: -129.871996 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -37.639 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: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -505.324231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.324231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.571674 (E_RNA) where: Base-Base interactions energy: -381.663 where: short stacking energy: -145.567 Base-Backbone interact. energy: -0.440 local terms energy: -127.469171 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -484.864680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.864680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.072166 (E_RNA) where: Base-Base interactions energy: -352.420 where: short stacking energy: -129.183 Base-Backbone interact. energy: -0.394 local terms energy: -134.258179 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 2.207 (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: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -477.450124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.450124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.615441 (E_RNA) where: Base-Base interactions energy: -355.348 where: short stacking energy: -131.518 Base-Backbone interact. energy: -0.923 local terms energy: -123.344620 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -596.948841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.948841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.307748 (E_RNA) where: Base-Base interactions energy: -432.227 where: short stacking energy: -172.398 Base-Backbone interact. energy: -0.004 local terms energy: -165.077453 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -50.897 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: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -580.081682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.081682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.649529 (E_RNA) where: Base-Base interactions energy: -417.881 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.086 local terms energy: -162.682309 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -49.012 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: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -550.072626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.072626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.660050 (E_RNA) where: Base-Base interactions energy: -405.324 where: short stacking energy: -152.576 Base-Backbone interact. energy: -0.198 local terms energy: -145.138461 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -572.649141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.649141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.152260 (E_RNA) where: Base-Base interactions energy: -417.765 where: short stacking energy: -154.551 Base-Backbone interact. energy: -0.126 local terms energy: -158.187733 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.926 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -526.599521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.599521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.287777 (E_RNA) where: Base-Base interactions energy: -390.311 where: short stacking energy: -140.141 Base-Backbone interact. energy: -0.893 local terms energy: -138.083625 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -515.456048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.456048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.336845 (E_RNA) where: Base-Base interactions energy: -376.484 where: short stacking energy: -132.423 Base-Backbone interact. energy: -1.471 local terms energy: -138.382185 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -501.689803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.689803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.048794 (E_RNA) where: Base-Base interactions energy: -369.405 where: short stacking energy: -138.514 Base-Backbone interact. energy: -1.032 local terms energy: -133.049920 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -514.419455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.419455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.165938 (E_RNA) where: Base-Base interactions energy: -381.462 where: short stacking energy: -139.574 Base-Backbone interact. energy: 1.647 local terms energy: -135.350408 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -38.933 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: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -489.335913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.335913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.013104 (E_RNA) where: Base-Base interactions energy: -374.461 where: short stacking energy: -145.765 Base-Backbone interact. energy: 1.949 local terms energy: -122.501403 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: 5.677 (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: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -466.722453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.722453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.313203 (E_RNA) where: Base-Base interactions energy: -340.502 where: short stacking energy: -120.191 Base-Backbone interact. energy: -0.827 local terms energy: -127.984814 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -590.302772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.302772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.464063 (E_RNA) where: Base-Base interactions energy: -422.810 where: short stacking energy: -162.429 Base-Backbone interact. energy: -0.001 local terms energy: -167.652864 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -579.874570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.874570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.122572 (E_RNA) where: Base-Base interactions energy: -421.481 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.013 local terms energy: -158.628738 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -50.009 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: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -578.747421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.747421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.054129 (E_RNA) where: Base-Base interactions energy: -424.263 where: short stacking energy: -163.582 Base-Backbone interact. energy: -0.001 local terms energy: -155.707899 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -543.004828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.004828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.182738 (E_RNA) where: Base-Base interactions energy: -395.488 where: short stacking energy: -147.756 Base-Backbone interact. energy: 0.621 local terms energy: -151.310877 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.995 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -517.859812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.859812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.252815 (E_RNA) where: Base-Base interactions energy: -387.871 where: short stacking energy: -140.652 Base-Backbone interact. energy: 0.767 local terms energy: -135.148050 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -513.602932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.602932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.591830 (E_RNA) where: Base-Base interactions energy: -381.264 where: short stacking energy: -142.863 Base-Backbone interact. energy: -0.521 local terms energy: -132.807169 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -513.153447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.153447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.668246 (E_RNA) where: Base-Base interactions energy: -388.625 where: short stacking energy: -143.377 Base-Backbone interact. energy: -0.240 local terms energy: -124.803055 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -503.106666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.106666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.089374 (E_RNA) where: Base-Base interactions energy: -371.992 where: short stacking energy: -131.289 Base-Backbone interact. energy: -1.154 local terms energy: -132.943556 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -468.547966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.547966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.542224 (E_RNA) where: Base-Base interactions energy: -343.796 where: short stacking energy: -124.678 Base-Backbone interact. energy: -0.658 local terms energy: -128.088148 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -33.790 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -479.294858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.294858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.479982 (E_RNA) where: Base-Base interactions energy: -350.164 where: short stacking energy: -130.062 Base-Backbone interact. energy: -1.001 local terms energy: -132.314797 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -36.699 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: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -586.697264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.697264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.953356 (E_RNA) where: Base-Base interactions energy: -425.791 where: short stacking energy: -167.434 Base-Backbone interact. energy: -0.000 local terms energy: -161.161578 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -48.436 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: 391 Temperature: 0.950000 Total energy: -585.509885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.509885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.959872 (E_RNA) where: Base-Base interactions energy: -420.066 where: short stacking energy: -160.875 Base-Backbone interact. energy: -0.001 local terms energy: -165.893152 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -580.160674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.160674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.368823 (E_RNA) where: Base-Base interactions energy: -424.999 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.036 local terms energy: -155.334257 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -51.478 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: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -535.749261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.749261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.430844 (E_RNA) where: Base-Base interactions energy: -393.772 where: short stacking energy: -140.872 Base-Backbone interact. energy: 2.357 local terms energy: -145.015253 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -528.589265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.589265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.747976 (E_RNA) where: Base-Base interactions energy: -391.594 where: short stacking energy: -147.504 Base-Backbone interact. energy: -1.708 local terms energy: -136.445484 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -506.906820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.906820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.892255 (E_RNA) where: Base-Base interactions energy: -373.525 where: short stacking energy: -137.205 Base-Backbone interact. energy: -0.691 local terms energy: -134.676654 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -497.459939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.459939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.697697 (E_RNA) where: Base-Base interactions energy: -377.581 where: short stacking energy: -141.977 Base-Backbone interact. energy: 7.895 local terms energy: -132.740889 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -508.002162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.002162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.518450 (E_RNA) where: Base-Base interactions energy: -375.102 where: short stacking energy: -136.899 Base-Backbone interact. energy: -0.399 local terms energy: -136.017005 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -487.837306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.837306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.597734 (E_RNA) where: Base-Base interactions energy: -356.924 where: short stacking energy: -125.497 Base-Backbone interact. energy: 0.368 local terms energy: -133.041190 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -484.584790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.584790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.305513 (E_RNA) where: Base-Base interactions energy: -366.718 where: short stacking energy: -135.216 Base-Backbone interact. energy: -0.905 local terms energy: -122.683174 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -590.689418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.689418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.058026 (E_RNA) where: Base-Base interactions energy: -434.760 where: short stacking energy: -168.707 Base-Backbone interact. energy: -0.042 local terms energy: -156.255692 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -50.297 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: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -595.688884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.688884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.013664 (E_RNA) where: Base-Base interactions energy: -433.062 where: short stacking energy: -171.805 Base-Backbone interact. energy: -0.001 local terms energy: -162.951088 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -49.474 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: 392 Temperature: 1.000000 Total energy: -580.677982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.677982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.074807 (E_RNA) where: Base-Base interactions energy: -424.861 where: short stacking energy: -162.849 Base-Backbone interact. energy: -0.004 local terms energy: -156.209570 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -48.513 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: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -529.908893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.908893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.003890 (E_RNA) where: Base-Base interactions energy: -395.404 where: short stacking energy: -143.692 Base-Backbone interact. energy: -0.401 local terms energy: -135.199327 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -521.229681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.229681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.127919 (E_RNA) where: Base-Base interactions energy: -387.721 where: short stacking energy: -144.243 Base-Backbone interact. energy: 2.012 local terms energy: -136.418785 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -38.800 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: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -499.216510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.216510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.015449 (E_RNA) where: Base-Base interactions energy: -375.278 where: short stacking energy: -137.564 Base-Backbone interact. energy: -1.310 local terms energy: -124.427026 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -515.681503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.681503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.569073 (E_RNA) where: Base-Base interactions energy: -394.388 where: short stacking energy: -140.284 Base-Backbone interact. energy: 2.755 local terms energy: -124.936271 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -504.646759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.646759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.004871 (E_RNA) where: Base-Base interactions energy: -377.098 where: short stacking energy: -134.619 Base-Backbone interact. energy: 0.753 local terms energy: -129.659508 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -505.859491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.859491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.969391 (E_RNA) where: Base-Base interactions energy: -358.713 where: short stacking energy: -130.953 Base-Backbone interact. energy: 0.419 local terms energy: -149.676105 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -466.011393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.011393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.276343 (E_RNA) where: Base-Base interactions energy: -342.866 where: short stacking energy: -128.310 Base-Backbone interact. energy: 2.023 local terms energy: -128.433042 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -596.919076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.919076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.444868 (E_RNA) where: Base-Base interactions energy: -429.095 where: short stacking energy: -166.283 Base-Backbone interact. energy: -0.018 local terms energy: -168.332769 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -51.352 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: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -576.430106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.430106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.783933 (E_RNA) where: Base-Base interactions energy: -421.128 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.169 local terms energy: -155.486377 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -46.458 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: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -586.901483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.901483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.982146 (E_RNA) where: Base-Base interactions energy: -421.715 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.002 local terms energy: -165.265215 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -48.448 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: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -541.870443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.870443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.444175 (E_RNA) where: Base-Base interactions energy: -399.830 where: short stacking energy: -150.290 Base-Backbone interact. energy: 0.512 local terms energy: -143.584868 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -547.239194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.239194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.483037 (E_RNA) where: Base-Base interactions energy: -399.348 where: short stacking energy: -148.392 Base-Backbone interact. energy: 1.291 local terms energy: -149.426457 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -39.626 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: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -494.426251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.426251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.602539 (E_RNA) where: Base-Base interactions energy: -372.995 where: short stacking energy: -128.796 Base-Backbone interact. energy: -0.110 local terms energy: -122.497941 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -499.297844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.297844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.869640 (E_RNA) where: Base-Base interactions energy: -374.274 where: short stacking energy: -126.108 Base-Backbone interact. energy: -0.015 local terms energy: -130.972148 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.391 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -507.324994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.324994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.537913 (E_RNA) where: Base-Base interactions energy: -379.028 where: short stacking energy: -140.456 Base-Backbone interact. energy: 0.605 local terms energy: -130.115405 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -35.821 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: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -497.020669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.020669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.490405 (E_RNA) where: Base-Base interactions energy: -370.038 where: short stacking energy: -130.314 Base-Backbone interact. energy: 0.631 local terms energy: -129.083340 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -42.883 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -474.172590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.172590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.406363 (E_RNA) where: Base-Base interactions energy: -353.254 where: short stacking energy: -134.969 Base-Backbone interact. energy: 1.501 local terms energy: -126.039403 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 3.234 (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: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -590.633814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.633814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.114666 (E_RNA) where: Base-Base interactions energy: -430.033 where: short stacking energy: -165.069 Base-Backbone interact. energy: -0.001 local terms energy: -161.081199 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -579.521506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.521506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.058976 (E_RNA) where: Base-Base interactions energy: -419.511 where: short stacking energy: -158.840 Base-Backbone interact. energy: -0.242 local terms energy: -160.421439 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -577.887671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.887671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.622318 (E_RNA) where: Base-Base interactions energy: -419.077 where: short stacking energy: -159.965 Base-Backbone interact. energy: -0.068 local terms energy: -159.476482 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -520.798974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.798974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.672884 (E_RNA) where: Base-Base interactions energy: -379.540 where: short stacking energy: -138.198 Base-Backbone interact. energy: 0.550 local terms energy: -144.682221 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -511.972929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.972929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.374780 (E_RNA) where: Base-Base interactions energy: -373.045 where: short stacking energy: -136.937 Base-Backbone interact. energy: -2.823 local terms energy: -138.506388 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -513.906318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.906318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.453317 (E_RNA) where: Base-Base interactions energy: -381.104 where: short stacking energy: -139.813 Base-Backbone interact. energy: 0.318 local terms energy: -133.667206 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -515.632590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.632590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.132702 (E_RNA) where: Base-Base interactions energy: -387.858 where: short stacking energy: -147.528 Base-Backbone interact. energy: 0.977 local terms energy: -129.251938 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -499.113028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.113028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.399762 (E_RNA) where: Base-Base interactions energy: -379.520 where: short stacking energy: -136.461 Base-Backbone interact. energy: 2.260 local terms energy: -127.485827 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -495.781284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.781284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.560209 (E_RNA) where: Base-Base interactions energy: -355.898 where: short stacking energy: -137.652 Base-Backbone interact. energy: -0.155 local terms energy: -148.507049 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 8.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -498.195595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.195595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.675615 (E_RNA) where: Base-Base interactions energy: -368.579 where: short stacking energy: -133.067 Base-Backbone interact. energy: -1.047 local terms energy: -130.049325 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -593.106301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.106301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.552005 (E_RNA) where: Base-Base interactions energy: -427.942 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.021 local terms energy: -165.588754 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -588.322531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.322531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.412843 (E_RNA) where: Base-Base interactions energy: -419.664 where: short stacking energy: -162.570 Base-Backbone interact. energy: -0.003 local terms energy: -168.745702 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -579.090975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.090975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.313613 (E_RNA) where: Base-Base interactions energy: -419.784 where: short stacking energy: -162.653 Base-Backbone interact. energy: -0.007 local terms energy: -161.562099 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.039 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -528.352453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.352453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.002253 (E_RNA) where: Base-Base interactions energy: -384.663 where: short stacking energy: -139.344 Base-Backbone interact. energy: -1.403 local terms energy: -142.936565 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -37.714 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: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -526.887326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.887326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.509208 (E_RNA) where: Base-Base interactions energy: -378.649 where: short stacking energy: -136.234 Base-Backbone interact. energy: 1.699 local terms energy: -150.559328 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -523.167931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.167931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.259812 (E_RNA) where: Base-Base interactions energy: -394.406 where: short stacking energy: -141.908 Base-Backbone interact. energy: -0.718 local terms energy: -130.245442 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -511.743734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.743734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.614452 (E_RNA) where: Base-Base interactions energy: -384.884 where: short stacking energy: -140.321 Base-Backbone interact. energy: -0.337 local terms energy: -127.486929 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -34.400 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -497.506468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.506468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.862450 (E_RNA) where: Base-Base interactions energy: -371.712 where: short stacking energy: -143.370 Base-Backbone interact. energy: -0.496 local terms energy: -126.654905 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -492.873251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.873251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.798661 (E_RNA) where: Base-Base interactions energy: -364.958 where: short stacking energy: -137.960 Base-Backbone interact. energy: -0.775 local terms energy: -131.065784 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -488.904231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.904231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.413467 (E_RNA) where: Base-Base interactions energy: -358.565 where: short stacking energy: -132.356 Base-Backbone interact. energy: 0.117 local terms energy: -132.529361 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -594.609011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.609011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.404501 (E_RNA) where: Base-Base interactions energy: -433.850 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.282 local terms energy: -161.273030 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -592.127912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.127912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.337334 (E_RNA) where: Base-Base interactions energy: -424.670 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.001 local terms energy: -167.666312 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -573.725841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.725841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.449507 (E_RNA) where: Base-Base interactions energy: -413.927 where: short stacking energy: -159.139 Base-Backbone interact. energy: -0.302 local terms energy: -160.347922 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -530.214339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.214339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.545186 (E_RNA) where: Base-Base interactions energy: -385.598 where: short stacking energy: -144.381 Base-Backbone interact. energy: -0.140 local terms energy: -146.807347 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -39.897 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: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -527.339598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.339598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.927211 (E_RNA) where: Base-Base interactions energy: -385.182 where: short stacking energy: -140.900 Base-Backbone interact. energy: 2.301 local terms energy: -145.046100 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -39.517 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -506.543526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.543526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.478568 (E_RNA) where: Base-Base interactions energy: -386.672 where: short stacking energy: -140.872 Base-Backbone interact. energy: 0.878 local terms energy: -121.685209 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -499.338217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.338217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.656368 (E_RNA) where: Base-Base interactions energy: -366.051 where: short stacking energy: -132.550 Base-Backbone interact. energy: 0.073 local terms energy: -137.678374 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -499.315721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.315721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.714927 (E_RNA) where: Base-Base interactions energy: -376.411 where: short stacking energy: -140.835 Base-Backbone interact. energy: 0.688 local terms energy: -128.992374 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -495.000016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.000016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.862439 (E_RNA) where: Base-Base interactions energy: -371.984 where: short stacking energy: -140.520 Base-Backbone interact. energy: -0.390 local terms energy: -124.487764 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -459.088682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.088682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.262570 (E_RNA) where: Base-Base interactions energy: -339.729 where: short stacking energy: -115.840 Base-Backbone interact. energy: -0.007 local terms energy: -122.527033 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -35.698 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -589.836999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.836999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.506957 (E_RNA) where: Base-Base interactions energy: -432.458 where: short stacking energy: -169.588 Base-Backbone interact. energy: -0.003 local terms energy: -158.045753 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -49.366 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: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -590.380492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.380492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.121325 (E_RNA) where: Base-Base interactions energy: -430.270 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.001 local terms energy: -160.850241 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -49.900 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: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -577.960227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.960227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.520439 (E_RNA) where: Base-Base interactions energy: -423.721 where: short stacking energy: -162.206 Base-Backbone interact. energy: -0.011 local terms energy: -154.914595 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -522.840708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.840708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.923555 (E_RNA) where: Base-Base interactions energy: -389.962 where: short stacking energy: -143.841 Base-Backbone interact. energy: 6.046 local terms energy: -142.006597 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -522.160075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.160075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.210056 (E_RNA) where: Base-Base interactions energy: -375.751 where: short stacking energy: -141.399 Base-Backbone interact. energy: -0.722 local terms energy: -149.737959 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -40.355 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -511.980151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.980151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.921611 (E_RNA) where: Base-Base interactions energy: -379.678 where: short stacking energy: -135.326 Base-Backbone interact. energy: 3.941 local terms energy: -139.185049 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -505.845990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.845990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.139299 (E_RNA) where: Base-Base interactions energy: -368.104 where: short stacking energy: -133.744 Base-Backbone interact. energy: 0.042 local terms energy: -140.390083 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -510.288580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.288580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.218455 (E_RNA) where: Base-Base interactions energy: -369.105 where: short stacking energy: -135.459 Base-Backbone interact. energy: 0.686 local terms energy: -142.799018 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -488.039045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.039045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.119063 (E_RNA) where: Base-Base interactions energy: -364.990 where: short stacking energy: -136.218 Base-Backbone interact. energy: 1.968 local terms energy: -128.097872 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -437.681461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.681461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.333332 (E_RNA) where: Base-Base interactions energy: -318.364 where: short stacking energy: -115.858 Base-Backbone interact. energy: 0.129 local terms energy: -127.098704 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 7.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -588.394972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.394972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.690765 (E_RNA) where: Base-Base interactions energy: -421.325 where: short stacking energy: -161.045 Base-Backbone interact. energy: -0.213 local terms energy: -167.153214 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -49.832 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: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -584.307546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.307546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.624015 (E_RNA) where: Base-Base interactions energy: -425.830 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.057 local terms energy: -158.737706 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -49.985 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: 398 Temperature: 1.000000 Total energy: -578.930038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.930038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.198531 (E_RNA) where: Base-Base interactions energy: -422.772 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.017 local terms energy: -156.409521 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -46.989 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: 398 Temperature: 1.050000 Total energy: -517.651052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.651052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.024061 (E_RNA) where: Base-Base interactions energy: -382.664 where: short stacking energy: -140.642 Base-Backbone interact. energy: -0.180 local terms energy: -140.562640 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.383 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -534.722986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.722986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.595226 (E_RNA) where: Base-Base interactions energy: -383.734 where: short stacking energy: -142.832 Base-Backbone interact. energy: -1.654 local terms energy: -152.535716 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -525.076866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.076866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.881115 (E_RNA) where: Base-Base interactions energy: -387.250 where: short stacking energy: -139.967 Base-Backbone interact. energy: -1.281 local terms energy: -139.349480 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -505.307559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.307559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.201741 (E_RNA) where: Base-Base interactions energy: -379.469 where: short stacking energy: -142.631 Base-Backbone interact. energy: 1.901 local terms energy: -132.633851 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 4.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -489.433824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.433824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.572934 (E_RNA) where: Base-Base interactions energy: -369.067 where: short stacking energy: -143.402 Base-Backbone interact. energy: 0.641 local terms energy: -124.688585 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.542 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -477.407253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.407253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.016401 (E_RNA) where: Base-Base interactions energy: -360.857 where: short stacking energy: -125.869 Base-Backbone interact. energy: 1.336 local terms energy: -119.495282 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -36.140 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: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -465.943050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.943050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.256978 (E_RNA) where: Base-Base interactions energy: -346.329 where: short stacking energy: -130.688 Base-Backbone interact. energy: -1.029 local terms energy: -119.898603 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -592.640849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.640849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.775227 (E_RNA) where: Base-Base interactions energy: -417.706 where: short stacking energy: -159.597 Base-Backbone interact. energy: -0.169 local terms energy: -174.900455 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -52.248 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -580.050756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.050756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.527148 (E_RNA) where: Base-Base interactions energy: -424.255 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.001 local terms energy: -156.271172 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -572.680191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.680191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.609348 (E_RNA) where: Base-Base interactions energy: -424.990 where: short stacking energy: -162.754 Base-Backbone interact. energy: -0.106 local terms energy: -148.513561 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -532.041869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.041869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.555081 (E_RNA) where: Base-Base interactions energy: -383.991 where: short stacking energy: -136.210 Base-Backbone interact. energy: 1.839 local terms energy: -150.652368 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -518.908948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.908948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.081366 (E_RNA) where: Base-Base interactions energy: -378.847 where: short stacking energy: -137.099 Base-Backbone interact. energy: -0.607 local terms energy: -144.242741 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.615 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -517.292210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.292210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.134757 (E_RNA) where: Base-Base interactions energy: -375.639 where: short stacking energy: -142.211 Base-Backbone interact. energy: 0.462 local terms energy: -143.958078 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -518.908535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.908535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.997876 (E_RNA) where: Base-Base interactions energy: -374.645 where: short stacking energy: -137.927 Base-Backbone interact. energy: -0.622 local terms energy: -145.730988 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -40.108 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: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -505.244185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.244185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.141348 (E_RNA) where: Base-Base interactions energy: -363.734 where: short stacking energy: -133.174 Base-Backbone interact. energy: -0.099 local terms energy: -143.308420 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -485.762837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.762837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.226401 (E_RNA) where: Base-Base interactions energy: -366.252 where: short stacking energy: -135.413 Base-Backbone interact. energy: 2.213 local terms energy: -124.507754 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -456.323453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.323453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.658258 (E_RNA) where: Base-Base interactions energy: -341.366 where: short stacking energy: -126.333 Base-Backbone interact. energy: 0.479 local terms energy: -122.771425 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -33.331 Dist. restrs. and SS energy: 7.335 (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: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -586.257585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.257585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.719644 (E_RNA) where: Base-Base interactions energy: -423.493 where: short stacking energy: -164.497 Base-Backbone interact. energy: -0.042 local terms energy: -163.184702 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -50.603 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: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -590.348318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.348318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.565715 (E_RNA) where: Base-Base interactions energy: -426.421 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.010 local terms energy: -164.135351 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -50.816 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: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -579.688832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.688832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.124991 (E_RNA) where: Base-Base interactions energy: -431.634 where: short stacking energy: -168.053 Base-Backbone interact. energy: -0.240 local terms energy: -148.899894 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -540.037365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.037365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.337724 (E_RNA) where: Base-Base interactions energy: -397.932 where: short stacking energy: -147.584 Base-Backbone interact. energy: 1.560 local terms energy: -146.776344 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -41.554 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -523.188656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.188656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.625451 (E_RNA) where: Base-Base interactions energy: -392.216 where: short stacking energy: -136.938 Base-Backbone interact. energy: -0.795 local terms energy: -130.614610 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -38.174 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: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -506.433926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.433926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.097407 (E_RNA) where: Base-Base interactions energy: -382.367 where: short stacking energy: -141.836 Base-Backbone interact. energy: 1.816 local terms energy: -128.528922 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.982 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -506.952380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.952380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.261612 (E_RNA) where: Base-Base interactions energy: -367.468 where: short stacking energy: -136.276 Base-Backbone interact. energy: -0.547 local terms energy: -140.246845 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -501.295978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.295978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.947027 (E_RNA) where: Base-Base interactions energy: -369.516 where: short stacking energy: -133.377 Base-Backbone interact. energy: -0.620 local terms energy: -131.811154 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -35.493 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: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -471.181139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.181139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.961193 (E_RNA) where: Base-Base interactions energy: -353.445 where: short stacking energy: -124.600 Base-Backbone interact. energy: -1.020 local terms energy: -119.856300 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -33.598 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -482.011117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.011117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.065177 (E_RNA) where: Base-Base interactions energy: -363.468 where: short stacking energy: -120.807 Base-Backbone interact. energy: -0.228 local terms energy: -121.508929 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -594.023503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.023503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.214745 (E_RNA) where: Base-Base interactions energy: -436.502 where: short stacking energy: -171.641 Base-Backbone interact. energy: -0.003 local terms energy: -157.710319 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -50.014 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: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -582.043512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.043512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.313645 (E_RNA) where: Base-Base interactions energy: -429.918 where: short stacking energy: -168.695 Base-Backbone interact. energy: -0.001 local terms energy: -153.571219 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.270 (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: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -578.189715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.189715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.240253 (E_RNA) where: Base-Base interactions energy: -421.763 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.011 local terms energy: -156.466153 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -529.407597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.407597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.280688 (E_RNA) where: Base-Base interactions energy: -395.385 where: short stacking energy: -145.459 Base-Backbone interact. energy: -0.305 local terms energy: -139.589805 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -535.230416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.230416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.386301 (E_RNA) where: Base-Base interactions energy: -402.827 where: short stacking energy: -149.797 Base-Backbone interact. energy: -0.457 local terms energy: -133.371300 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -514.224039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.224039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.597025 (E_RNA) where: Base-Base interactions energy: -371.951 where: short stacking energy: -139.708 Base-Backbone interact. energy: -0.556 local terms energy: -144.089252 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -502.469164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.469164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.743483 (E_RNA) where: Base-Base interactions energy: -370.988 where: short stacking energy: -137.528 Base-Backbone interact. energy: 0.054 local terms energy: -135.279993 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -488.144897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.144897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.576886 (E_RNA) where: Base-Base interactions energy: -357.344 where: short stacking energy: -136.364 Base-Backbone interact. energy: 1.489 local terms energy: -140.722701 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 8.432 (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: 401 Temperature: 1.300000 Total energy: -494.725084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.725084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.081380 (E_RNA) where: Base-Base interactions energy: -366.031 where: short stacking energy: -131.795 Base-Backbone interact. energy: -0.505 local terms energy: -129.545672 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -482.230541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.230541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.257831 (E_RNA) where: Base-Base interactions energy: -358.258 where: short stacking energy: -135.385 Base-Backbone interact. energy: -0.297 local terms energy: -125.703376 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -594.770392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.770392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.978582 (E_RNA) where: Base-Base interactions energy: -434.320 where: short stacking energy: -170.616 Base-Backbone interact. energy: -0.280 local terms energy: -160.378759 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -49.705 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: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -587.191864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.191864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.866948 (E_RNA) where: Base-Base interactions energy: -429.915 where: short stacking energy: -169.009 Base-Backbone interact. energy: -0.042 local terms energy: -158.879824 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -580.437952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.437952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.552550 (E_RNA) where: Base-Base interactions energy: -428.792 where: short stacking energy: -163.205 Base-Backbone interact. energy: -0.014 local terms energy: -151.747423 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -50.433 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: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -527.502791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.502791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.529822 (E_RNA) where: Base-Base interactions energy: -384.813 where: short stacking energy: -143.722 Base-Backbone interact. energy: 0.616 local terms energy: -145.332937 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -518.421849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.421849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.820019 (E_RNA) where: Base-Base interactions energy: -373.209 where: short stacking energy: -140.707 Base-Backbone interact. energy: 0.202 local terms energy: -149.619882 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -521.271052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.271052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.524233 (E_RNA) where: Base-Base interactions energy: -384.681 where: short stacking energy: -141.320 Base-Backbone interact. energy: -2.146 local terms energy: -137.697308 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -40.144 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: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -513.198472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.198472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.828082 (E_RNA) where: Base-Base interactions energy: -378.582 where: short stacking energy: -136.615 Base-Backbone interact. energy: 1.248 local terms energy: -138.493885 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 2.630 (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: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -496.551876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.551876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.339549 (E_RNA) where: Base-Base interactions energy: -377.835 where: short stacking energy: -143.746 Base-Backbone interact. energy: 3.655 local terms energy: -125.159570 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -36.635 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: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -489.645686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.645686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.794458 (E_RNA) where: Base-Base interactions energy: -371.501 where: short stacking energy: -140.195 Base-Backbone interact. energy: -0.209 local terms energy: -119.085012 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -38.124 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: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -473.232538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.232538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.856248 (E_RNA) where: Base-Base interactions energy: -350.616 where: short stacking energy: -119.848 Base-Backbone interact. energy: -0.378 local terms energy: -122.861394 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -35.334 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: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -601.077575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.077575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.541081 (E_RNA) where: Base-Base interactions energy: -432.891 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.003 local terms energy: -168.646767 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -50.850 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: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -584.297862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.297862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.778298 (E_RNA) where: Base-Base interactions energy: -429.629 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.020 local terms energy: -155.452275 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -580.499935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.499935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.251435 (E_RNA) where: Base-Base interactions energy: -420.647 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.003 local terms energy: -160.601588 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -528.356232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.356232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.286940 (E_RNA) where: Base-Base interactions energy: -391.478 where: short stacking energy: -137.466 Base-Backbone interact. energy: -1.431 local terms energy: -136.717425 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -516.863576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.863576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.921160 (E_RNA) where: Base-Base interactions energy: -383.923 where: short stacking energy: -144.794 Base-Backbone interact. energy: 1.864 local terms energy: -135.861581 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -528.180850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.180850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.278588 (E_RNA) where: Base-Base interactions energy: -392.626 where: short stacking energy: -139.793 Base-Backbone interact. energy: -0.320 local terms energy: -136.332968 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -508.279884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.279884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.313744 (E_RNA) where: Base-Base interactions energy: -370.527 where: short stacking energy: -135.694 Base-Backbone interact. energy: -0.304 local terms energy: -139.482088 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -510.512869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.512869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.061099 (E_RNA) where: Base-Base interactions energy: -389.807 where: short stacking energy: -142.999 Base-Backbone interact. energy: 0.274 local terms energy: -124.528044 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 3.548 (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: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -490.689233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.689233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.449925 (E_RNA) where: Base-Base interactions energy: -367.703 where: short stacking energy: -137.991 Base-Backbone interact. energy: -0.451 local terms energy: -126.591676 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -466.805357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.805357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.314456 (E_RNA) where: Base-Base interactions energy: -351.758 where: short stacking energy: -129.999 Base-Backbone interact. energy: -0.013 local terms energy: -118.258655 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -589.897294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.897294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.350895 (E_RNA) where: Base-Base interactions energy: -433.942 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.280 local terms energy: -156.129111 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -589.091873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.091873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.387845 (E_RNA) where: Base-Base interactions energy: -426.184 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.045 local terms energy: -163.158636 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -584.175835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.175835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.425117 (E_RNA) where: Base-Base interactions energy: -425.896 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.001 local terms energy: -158.527679 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -530.136185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.136185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.906565 (E_RNA) where: Base-Base interactions energy: -386.092 where: short stacking energy: -137.683 Base-Backbone interact. energy: -0.578 local terms energy: -144.236346 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -42.594 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: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -532.439092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.439092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.134378 (E_RNA) where: Base-Base interactions energy: -383.985 where: short stacking energy: -139.092 Base-Backbone interact. energy: -0.505 local terms energy: -148.644131 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -38.995 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: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -493.357208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.357208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.299581 (E_RNA) where: Base-Base interactions energy: -357.404 where: short stacking energy: -127.242 Base-Backbone interact. energy: -0.179 local terms energy: -137.716969 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -37.892 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: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -514.146295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.146295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.215085 (E_RNA) where: Base-Base interactions energy: -377.011 where: short stacking energy: -133.979 Base-Backbone interact. energy: 3.321 local terms energy: -141.525132 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -36.457 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: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -486.566285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.566285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.106336 (E_RNA) where: Base-Base interactions energy: -374.504 where: short stacking energy: -140.271 Base-Backbone interact. energy: 2.128 local terms energy: -117.729734 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -12.018 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -472.135966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.135966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.822798 (E_RNA) where: Base-Base interactions energy: -353.209 where: short stacking energy: -120.347 Base-Backbone interact. energy: -0.474 local terms energy: -120.140700 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -33.030 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -481.949766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.949766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.842156 (E_RNA) where: Base-Base interactions energy: -362.618 where: short stacking energy: -137.446 Base-Backbone interact. energy: 0.187 local terms energy: -121.411234 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -38.411 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: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -582.845375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.845375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.168011 (E_RNA) where: Base-Base interactions energy: -429.485 where: short stacking energy: -165.488 Base-Backbone interact. energy: -0.003 local terms energy: -153.679770 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -580.782910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.782910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.831948 (E_RNA) where: Base-Base interactions energy: -426.616 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.001 local terms energy: -154.214407 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -576.814815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.814815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.556991 (E_RNA) where: Base-Base interactions energy: -420.619 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.003 local terms energy: -156.984380 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -546.557791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.557791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.043686 (E_RNA) where: Base-Base interactions energy: -401.978 where: short stacking energy: -150.507 Base-Backbone interact. energy: -0.949 local terms energy: -144.116085 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -525.241484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.241484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.821110 (E_RNA) where: Base-Base interactions energy: -387.824 where: short stacking energy: -141.988 Base-Backbone interact. energy: -0.444 local terms energy: -137.553138 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -504.633021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.633021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.038309 (E_RNA) where: Base-Base interactions energy: -370.924 where: short stacking energy: -132.166 Base-Backbone interact. energy: -0.372 local terms energy: -134.742991 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -37.336 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: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -527.537490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.537490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.049440 (E_RNA) where: Base-Base interactions energy: -402.470 where: short stacking energy: -148.861 Base-Backbone interact. energy: -0.351 local terms energy: -125.228770 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -495.681640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.681640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.779828 (E_RNA) where: Base-Base interactions energy: -367.236 where: short stacking energy: -137.396 Base-Backbone interact. energy: 2.479 local terms energy: -132.023560 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -476.083420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.083420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.147486 (E_RNA) where: Base-Base interactions energy: -358.656 where: short stacking energy: -134.747 Base-Backbone interact. energy: -0.238 local terms energy: -118.252540 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -38.020 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: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -479.599412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.599412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.006254 (E_RNA) where: Base-Base interactions energy: -344.034 where: short stacking energy: -122.664 Base-Backbone interact. energy: -0.468 local terms energy: -136.504242 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -588.325052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.325052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.363532 (E_RNA) where: Base-Base interactions energy: -428.648 where: short stacking energy: -162.453 Base-Backbone interact. energy: -0.004 local terms energy: -159.711891 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -588.621652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.621652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.233949 (E_RNA) where: Base-Base interactions energy: -423.968 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.406 local terms energy: -164.860451 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -50.266 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: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -583.210683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.210683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.597707 (E_RNA) where: Base-Base interactions energy: -425.154 where: short stacking energy: -167.088 Base-Backbone interact. energy: -0.006 local terms energy: -158.620416 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.387 (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: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -527.177770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.177770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.142150 (E_RNA) where: Base-Base interactions energy: -382.469 where: short stacking energy: -141.011 Base-Backbone interact. energy: -0.613 local terms energy: -147.060265 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -40.416 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -525.316803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.316803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.909706 (E_RNA) where: Base-Base interactions energy: -389.122 where: short stacking energy: -141.378 Base-Backbone interact. energy: -0.674 local terms energy: -136.113819 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -504.049109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.049109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.840362 (E_RNA) where: Base-Base interactions energy: -377.006 where: short stacking energy: -142.516 Base-Backbone interact. energy: -0.549 local terms energy: -130.285556 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -506.773641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.773641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.619847 (E_RNA) where: Base-Base interactions energy: -372.441 where: short stacking energy: -138.618 Base-Backbone interact. energy: -0.757 local terms energy: -140.421592 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 6.846 (S_DIST_RNA) chem. 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: -511.718583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.718583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.627876 (E_RNA) where: Base-Base interactions energy: -366.653 where: short stacking energy: -136.462 Base-Backbone interact. energy: -1.536 local terms energy: -145.438096 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -40.710 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: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -494.160693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.160693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.790536 (E_RNA) where: Base-Base interactions energy: -369.685 where: short stacking energy: -142.563 Base-Backbone interact. energy: 0.890 local terms energy: -125.995956 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -35.476 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: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -461.096108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.096108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.335757 (E_RNA) where: Base-Base interactions energy: -350.215 where: short stacking energy: -134.930 Base-Backbone interact. energy: 2.591 local terms energy: -114.711964 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -595.479962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.479962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.977511 (E_RNA) where: Base-Base interactions energy: -431.713 where: short stacking energy: -164.291 Base-Backbone interact. energy: -0.001 local terms energy: -164.263723 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -50.396 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: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -601.238489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.238489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.628917 (E_RNA) where: Base-Base interactions energy: -429.877 where: short stacking energy: -170.073 Base-Backbone interact. energy: -0.001 local terms energy: -171.751251 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -52.892 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: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -582.150647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.150647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.432151 (E_RNA) where: Base-Base interactions energy: -423.881 where: short stacking energy: -157.428 Base-Backbone interact. energy: -0.001 local terms energy: -158.551121 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -525.377299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.377299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.980444 (E_RNA) where: Base-Base interactions energy: -383.265 where: short stacking energy: -137.361 Base-Backbone interact. energy: 2.800 local terms energy: -145.567189 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -535.456861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.456861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.274001 (E_RNA) where: Base-Base interactions energy: -385.458 where: short stacking energy: -145.819 Base-Backbone interact. energy: 1.588 local terms energy: -152.403693 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -40.183 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: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -524.483681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.483681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.880532 (E_RNA) where: Base-Base interactions energy: -379.184 where: short stacking energy: -136.124 Base-Backbone interact. energy: -1.228 local terms energy: -145.469017 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -41.087 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -504.803087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.803087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.729822 (E_RNA) where: Base-Base interactions energy: -370.992 where: short stacking energy: -131.457 Base-Backbone interact. energy: -0.212 local terms energy: -134.526560 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -37.433 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: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -508.104459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.104459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.882919 (E_RNA) where: Base-Base interactions energy: -377.918 where: short stacking energy: -145.249 Base-Backbone interact. energy: -1.136 local terms energy: -131.829058 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -484.262783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.262783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.302161 (E_RNA) where: Base-Base interactions energy: -370.165 where: short stacking energy: -134.374 Base-Backbone interact. energy: -1.133 local terms energy: -116.004485 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -37.129 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: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -456.843982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.843982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.313685 (E_RNA) where: Base-Base interactions energy: -344.511 where: short stacking energy: -125.764 Base-Backbone interact. energy: -0.032 local terms energy: -114.770800 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -589.077751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.077751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.370856 (E_RNA) where: Base-Base interactions energy: -418.368 where: short stacking energy: -160.785 Base-Backbone interact. energy: -0.000 local terms energy: -171.231566 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -597.448289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.448289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.701030 (E_RNA) where: Base-Base interactions energy: -429.057 where: short stacking energy: -167.797 Base-Backbone interact. energy: -0.002 local terms energy: -168.642430 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -589.967185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.967185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.046458 (E_RNA) where: Base-Base interactions energy: -432.679 where: short stacking energy: -168.491 Base-Backbone interact. energy: -0.003 local terms energy: -157.364492 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -534.200012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.200012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.374694 (E_RNA) where: Base-Base interactions energy: -399.411 where: short stacking energy: -144.637 Base-Backbone interact. energy: -0.061 local terms energy: -134.901881 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -38.764 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: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -527.692825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.692825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.521511 (E_RNA) where: Base-Base interactions energy: -375.034 where: short stacking energy: -140.327 Base-Backbone interact. energy: -0.416 local terms energy: -155.071436 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -516.571290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.571290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.329205 (E_RNA) where: Base-Base interactions energy: -387.509 where: short stacking energy: -145.765 Base-Backbone interact. energy: -0.630 local terms energy: -130.189462 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -515.937036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.937036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.702636 (E_RNA) where: Base-Base interactions energy: -380.457 where: short stacking energy: -134.298 Base-Backbone interact. energy: 0.831 local terms energy: -138.076593 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -505.681687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.681687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.604741 (E_RNA) where: Base-Base interactions energy: -368.099 where: short stacking energy: -134.424 Base-Backbone interact. energy: -0.397 local terms energy: -138.108448 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -489.608920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.608920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.796320 (E_RNA) where: Base-Base interactions energy: -370.338 where: short stacking energy: -136.839 Base-Backbone interact. energy: 2.328 local terms energy: -123.786398 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -39.100 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: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -463.070793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.070793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.213113 (E_RNA) where: Base-Base interactions energy: -343.183 where: short stacking energy: -121.114 Base-Backbone interact. energy: -0.491 local terms energy: -121.539835 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -594.951477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.951477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.226028 (E_RNA) where: Base-Base interactions energy: -429.124 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.622 local terms energy: -165.479548 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -591.357366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.357366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.593632 (E_RNA) where: Base-Base interactions energy: -432.673 where: short stacking energy: -164.791 Base-Backbone interact. energy: -0.002 local terms energy: -160.050611 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -583.142565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.142565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.495008 (E_RNA) where: Base-Base interactions energy: -423.318 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.003 local terms energy: -160.173984 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -551.489331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.489331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.148269 (E_RNA) where: Base-Base interactions energy: -404.645 where: short stacking energy: -152.767 Base-Backbone interact. energy: 0.782 local terms energy: -148.284380 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -40.554 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: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -541.390084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.390084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.121015 (E_RNA) where: Base-Base interactions energy: -401.343 where: short stacking energy: -144.062 Base-Backbone interact. energy: 2.545 local terms energy: -143.323448 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -519.966711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.966711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.645924 (E_RNA) where: Base-Base interactions energy: -389.769 where: short stacking energy: -144.143 Base-Backbone interact. energy: -3.045 local terms energy: -127.831772 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -13.133 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -38.457 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: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -520.179870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.179870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.934139 (E_RNA) where: Base-Base interactions energy: -378.315 where: short stacking energy: -142.773 Base-Backbone interact. energy: -1.608 local terms energy: -142.010708 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -41.885 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: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -508.745934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.745934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.005479 (E_RNA) where: Base-Base interactions energy: -371.394 where: short stacking energy: -136.690 Base-Backbone interact. energy: 0.016 local terms energy: -141.627615 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -38.421 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: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -461.448214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.448214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.829511 (E_RNA) where: Base-Base interactions energy: -338.386 where: short stacking energy: -121.297 Base-Backbone interact. energy: -0.434 local terms energy: -126.009687 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -31.571 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -475.913691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.913691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.725753 (E_RNA) where: Base-Base interactions energy: -358.142 where: short stacking energy: -140.353 Base-Backbone interact. energy: 1.250 local terms energy: -123.913521 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.080 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -589.965085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.965085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.463613 (E_RNA) where: Base-Base interactions energy: -427.125 where: short stacking energy: -162.595 Base-Backbone interact. energy: -0.200 local terms energy: -163.138837 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -50.977 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: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -590.794913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.794913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.874344 (E_RNA) where: Base-Base interactions energy: -431.141 where: short stacking energy: -165.475 Base-Backbone interact. energy: -0.002 local terms energy: -160.500561 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -534.254758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.254758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.822180 (E_RNA) where: Base-Base interactions energy: -388.260 where: short stacking energy: -141.225 Base-Backbone interact. energy: -0.208 local terms energy: -147.790340 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -574.359849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.359849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.905759 (E_RNA) where: Base-Base interactions energy: -419.484 where: short stacking energy: -157.933 Base-Backbone interact. energy: -0.404 local terms energy: -155.018235 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -525.794099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.794099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.726742 (E_RNA) where: Base-Base interactions energy: -396.402 where: short stacking energy: -147.402 Base-Backbone interact. energy: 0.203 local terms energy: -130.527891 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -515.121293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.121293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.007854 (E_RNA) where: Base-Base interactions energy: -375.708 where: short stacking energy: -133.779 Base-Backbone interact. energy: 0.302 local terms energy: -141.602569 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -494.108664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.108664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.798615 (E_RNA) where: Base-Base interactions energy: -378.723 where: short stacking energy: -133.313 Base-Backbone interact. energy: 1.138 local terms energy: -122.212849 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 5.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -496.488146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.488146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.459339 (E_RNA) where: Base-Base interactions energy: -369.709 where: short stacking energy: -135.918 Base-Backbone interact. energy: -0.231 local terms energy: -127.518852 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -478.434142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.434142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.518565 (E_RNA) where: Base-Base interactions energy: -360.199 where: short stacking energy: -127.201 Base-Backbone interact. energy: -1.045 local terms energy: -128.776468 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 9.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.502 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -470.816790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.816790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.422931 (E_RNA) where: Base-Base interactions energy: -366.933 where: short stacking energy: -133.059 Base-Backbone interact. energy: 0.284 local terms energy: -107.774203 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -32.486 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -594.122359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.122359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.407579 (E_RNA) where: Base-Base interactions energy: -427.383 where: short stacking energy: -167.507 Base-Backbone interact. energy: -0.008 local terms energy: -167.017357 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -589.068828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.068828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.378930 (E_RNA) where: Base-Base interactions energy: -425.771 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.124 local terms energy: -163.483061 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -49.034 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: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -539.540671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.540671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.165013 (E_RNA) where: Base-Base interactions energy: -394.022 where: short stacking energy: -141.910 Base-Backbone interact. energy: -1.354 local terms energy: -146.788838 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -573.880935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.880935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.326120 (E_RNA) where: Base-Base interactions energy: -413.064 where: short stacking energy: -161.093 Base-Backbone interact. energy: -0.000 local terms energy: -161.262510 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -51.194 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: 411 Temperature: 1.100000 Total energy: -536.134902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.134902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.949043 (E_RNA) where: Base-Base interactions energy: -388.544 where: short stacking energy: -144.354 Base-Backbone interact. energy: -0.011 local terms energy: -150.393953 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -504.313729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.313729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.714703 (E_RNA) where: Base-Base interactions energy: -390.536 where: short stacking energy: -137.890 Base-Backbone interact. energy: -0.217 local terms energy: -114.961745 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -33.888 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -488.576888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.576888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.963623 (E_RNA) where: Base-Base interactions energy: -355.839 where: short stacking energy: -126.464 Base-Backbone interact. energy: -0.299 local terms energy: -133.825741 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -500.798025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.798025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.385352 (E_RNA) where: Base-Base interactions energy: -357.887 where: short stacking energy: -135.370 Base-Backbone interact. energy: -0.153 local terms energy: -146.345107 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -482.987308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.987308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.604205 (E_RNA) where: Base-Base interactions energy: -352.843 where: short stacking energy: -129.905 Base-Backbone interact. energy: 0.052 local terms energy: -134.439203 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.626 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -466.652797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.652797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.483912 (E_RNA) where: Base-Base interactions energy: -348.614 where: short stacking energy: -126.007 Base-Backbone interact. energy: -0.757 local terms energy: -121.113138 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -602.208608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.208608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.328426 (E_RNA) where: Base-Base interactions energy: -432.389 where: short stacking energy: -169.411 Base-Backbone interact. energy: -0.000 local terms energy: -169.981749 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -585.923635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.923635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.051882 (E_RNA) where: Base-Base interactions energy: -431.736 where: short stacking energy: -165.709 Base-Backbone interact. energy: -0.004 local terms energy: -154.311861 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -51.564 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: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -595.913987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.913987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.136639 (E_RNA) where: Base-Base interactions energy: -433.997 where: short stacking energy: -166.776 Base-Backbone interact. energy: -0.000 local terms energy: -162.680079 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -539.847280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.847280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.144717 (E_RNA) where: Base-Base interactions energy: -388.814 where: short stacking energy: -139.591 Base-Backbone interact. energy: -1.189 local terms energy: -151.141767 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -531.638965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.638965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.556601 (E_RNA) where: Base-Base interactions energy: -396.566 where: short stacking energy: -145.546 Base-Backbone interact. energy: -0.749 local terms energy: -136.241988 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -513.874486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.874486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.669825 (E_RNA) where: Base-Base interactions energy: -381.771 where: short stacking energy: -137.889 Base-Backbone interact. energy: -0.198 local terms energy: -132.700641 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -508.478517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.478517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.027668 (E_RNA) where: Base-Base interactions energy: -374.891 where: short stacking energy: -139.426 Base-Backbone interact. energy: 3.009 local terms energy: -138.145682 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -511.488379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.488379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.297075 (E_RNA) where: Base-Base interactions energy: -372.840 where: short stacking energy: -134.179 Base-Backbone interact. energy: -1.334 local terms energy: -142.122584 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -467.579301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.579301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.933685 (E_RNA) where: Base-Base interactions energy: -362.836 where: short stacking energy: -131.690 Base-Backbone interact. energy: 1.259 local terms energy: -107.356831 where: bonds (distance) C4'-P energy: -12.225 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -481.229363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.229363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.936947 (E_RNA) where: Base-Base interactions energy: -360.671 where: short stacking energy: -134.524 Base-Backbone interact. energy: -1.885 local terms energy: -120.380165 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -36.833 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: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -594.108720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.108720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.182588 (E_RNA) where: Base-Base interactions energy: -426.432 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.002 local terms energy: -169.248387 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -595.583179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.583179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.873892 (E_RNA) where: Base-Base interactions energy: -419.598 where: short stacking energy: -167.776 Base-Backbone interact. energy: -0.001 local terms energy: -176.580837 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -591.574343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.574343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.852572 (E_RNA) where: Base-Base interactions energy: -435.869 where: short stacking energy: -164.947 Base-Backbone interact. energy: -0.009 local terms energy: -155.974607 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -52.078 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: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -545.008350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.008350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.795303 (E_RNA) where: Base-Base interactions energy: -403.995 where: short stacking energy: -145.282 Base-Backbone interact. energy: -1.882 local terms energy: -139.918743 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -37.820 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: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -522.775041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.775041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.868028 (E_RNA) where: Base-Base interactions energy: -392.436 where: short stacking energy: -148.237 Base-Backbone interact. energy: -0.027 local terms energy: -132.404635 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -504.916636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.916636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.821650 (E_RNA) where: Base-Base interactions energy: -375.301 where: short stacking energy: -134.475 Base-Backbone interact. energy: -1.517 local terms energy: -130.003801 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -35.114 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -524.888436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.888436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.489990 (E_RNA) where: Base-Base interactions energy: -387.063 where: short stacking energy: -139.561 Base-Backbone interact. energy: 1.782 local terms energy: -140.208736 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -39.977 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: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -490.876475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.876475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.626439 (E_RNA) where: Base-Base interactions energy: -365.411 where: short stacking energy: -132.732 Base-Backbone interact. energy: 0.414 local terms energy: -131.436934 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -485.850729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.850729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.147046 (E_RNA) where: Base-Base interactions energy: -357.176 where: short stacking energy: -127.909 Base-Backbone interact. energy: -0.527 local terms energy: -130.444159 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -475.108222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.108222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.712465 (E_RNA) where: Base-Base interactions energy: -359.495 where: short stacking energy: -129.193 Base-Backbone interact. energy: 1.153 local terms energy: -119.370521 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -34.709 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -593.458942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.458942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.806438 (E_RNA) where: Base-Base interactions energy: -428.737 where: short stacking energy: -168.625 Base-Backbone interact. energy: -0.122 local terms energy: -165.145043 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -588.099836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.099836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.627277 (E_RNA) where: Base-Base interactions energy: -425.970 where: short stacking energy: -165.836 Base-Backbone interact. energy: -0.283 local terms energy: -162.662503 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -536.615939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.615939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.476926 (E_RNA) where: Base-Base interactions energy: -386.901 where: short stacking energy: -148.451 Base-Backbone interact. energy: 2.246 local terms energy: -153.822662 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -578.483672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.483672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.626326 (E_RNA) where: Base-Base interactions energy: -421.107 where: short stacking energy: -164.189 Base-Backbone interact. energy: -0.169 local terms energy: -157.350389 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -517.248426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.248426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.800935 (E_RNA) where: Base-Base interactions energy: -381.521 where: short stacking energy: -135.418 Base-Backbone interact. energy: 0.707 local terms energy: -139.986652 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -507.103911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.103911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.316195 (E_RNA) where: Base-Base interactions energy: -368.178 where: short stacking energy: -131.374 Base-Backbone interact. energy: -0.288 local terms energy: -139.849848 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -498.031686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.031686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.293654 (E_RNA) where: Base-Base interactions energy: -368.630 where: short stacking energy: -130.098 Base-Backbone interact. energy: -1.059 local terms energy: -132.604571 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -38.882 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: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -508.074053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.074053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.803878 (E_RNA) where: Base-Base interactions energy: -382.899 where: short stacking energy: -143.821 Base-Backbone interact. energy: 2.415 local terms energy: -128.319441 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -484.929495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.929495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.044321 (E_RNA) where: Base-Base interactions energy: -363.113 where: short stacking energy: -136.726 Base-Backbone interact. energy: 2.093 local terms energy: -129.023887 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -446.472433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.472433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.610577 (E_RNA) where: Base-Base interactions energy: -332.125 where: short stacking energy: -122.867 Base-Backbone interact. energy: 2.042 local terms energy: -120.527692 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -596.406190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.406190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.492113 (E_RNA) where: Base-Base interactions energy: -436.749 where: short stacking energy: -163.157 Base-Backbone interact. energy: -0.001 local terms energy: -159.742404 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -589.636023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.636023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.834254 (E_RNA) where: Base-Base interactions energy: -425.383 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.001 local terms energy: -165.058009 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -549.843249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.843249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.977057 (E_RNA) where: Base-Base interactions energy: -402.102 where: short stacking energy: -152.349 Base-Backbone interact. energy: -0.569 local terms energy: -151.306017 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -558.423858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.423858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.555639 (E_RNA) where: Base-Base interactions energy: -404.433 where: short stacking energy: -155.732 Base-Backbone interact. energy: -0.130 local terms energy: -154.992832 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -524.149658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.149658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.754451 (E_RNA) where: Base-Base interactions energy: -390.331 where: short stacking energy: -146.601 Base-Backbone interact. energy: -0.236 local terms energy: -140.187258 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -39.651 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: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -506.802861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.802861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.337490 (E_RNA) where: Base-Base interactions energy: -377.260 where: short stacking energy: -140.762 Base-Backbone interact. energy: 1.421 local terms energy: -134.559746 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 3.535 (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: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -502.163585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.163585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.295372 (E_RNA) where: Base-Base interactions energy: -369.426 where: short stacking energy: -140.086 Base-Backbone interact. energy: 0.124 local terms energy: -135.993834 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -501.889015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.889015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.459284 (E_RNA) where: Base-Base interactions energy: -376.563 where: short stacking energy: -129.557 Base-Backbone interact. energy: -0.806 local terms energy: -127.090720 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -488.954791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.954791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.895101 (E_RNA) where: Base-Base interactions energy: -369.486 where: short stacking energy: -134.611 Base-Backbone interact. energy: 1.599 local terms energy: -123.007539 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -458.453136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.453136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.287087 (E_RNA) where: Base-Base interactions energy: -337.821 where: short stacking energy: -127.005 Base-Backbone interact. energy: -0.440 local terms energy: -124.026737 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -591.359832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.359832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.881488 (E_RNA) where: Base-Base interactions energy: -432.842 where: short stacking energy: -168.174 Base-Backbone interact. energy: -0.001 local terms energy: -161.097688 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.059 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -589.732469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.732469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.009442 (E_RNA) where: Base-Base interactions energy: -438.470 where: short stacking energy: -171.723 Base-Backbone interact. energy: -0.044 local terms energy: -152.550340 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -570.420461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.420461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.176847 (E_RNA) where: Base-Base interactions energy: -403.700 where: short stacking energy: -151.111 Base-Backbone interact. energy: -0.655 local terms energy: -166.821183 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -47.769 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: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -537.408161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.408161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.842162 (E_RNA) where: Base-Base interactions energy: -392.778 where: short stacking energy: -141.845 Base-Backbone interact. energy: 2.711 local terms energy: -148.774567 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -517.390129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.390129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.002643 (E_RNA) where: Base-Base interactions energy: -382.908 where: short stacking energy: -143.650 Base-Backbone interact. energy: 0.605 local terms energy: -137.700017 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -525.398443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.398443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.794376 (E_RNA) where: Base-Base interactions energy: -386.473 where: short stacking energy: -137.579 Base-Backbone interact. energy: -1.236 local terms energy: -138.085689 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -39.880 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: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -504.541017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.541017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.058399 (E_RNA) where: Base-Base interactions energy: -368.217 where: short stacking energy: -135.459 Base-Backbone interact. energy: 1.297 local terms energy: -145.138781 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 7.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -491.622796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.622796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.990101 (E_RNA) where: Base-Base interactions energy: -358.177 where: short stacking energy: -134.345 Base-Backbone interact. energy: -0.497 local terms energy: -137.315964 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 4.367 (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: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -471.544050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.544050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.080772 (E_RNA) where: Base-Base interactions energy: -348.682 where: short stacking energy: -128.183 Base-Backbone interact. energy: -0.634 local terms energy: -123.764428 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -476.973423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.973423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.328413 (E_RNA) where: Base-Base interactions energy: -347.021 where: short stacking energy: -129.921 Base-Backbone interact. energy: 0.013 local terms energy: -132.320815 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -591.954628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.954628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.273340 (E_RNA) where: Base-Base interactions energy: -429.744 where: short stacking energy: -169.664 Base-Backbone interact. energy: -0.000 local terms energy: -163.909029 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -590.933301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.933301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.092673 (E_RNA) where: Base-Base interactions energy: -433.152 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.001 local terms energy: -157.939421 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -48.201 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: 417 Temperature: 1.000000 Total energy: -577.249931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.249931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.544004 (E_RNA) where: Base-Base interactions energy: -416.115 where: short stacking energy: -159.163 Base-Backbone interact. energy: -0.001 local terms energy: -161.428368 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -533.545543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.545543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.204767 (E_RNA) where: Base-Base interactions energy: -389.916 where: short stacking energy: -135.310 Base-Backbone interact. energy: -1.153 local terms energy: -146.136060 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -40.650 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: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -515.948524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.948524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.918140 (E_RNA) where: Base-Base interactions energy: -388.892 where: short stacking energy: -142.452 Base-Backbone interact. energy: 0.071 local terms energy: -130.097801 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -40.371 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: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -538.414431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.414431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.757780 (E_RNA) where: Base-Base interactions energy: -388.591 where: short stacking energy: -139.842 Base-Backbone interact. energy: -0.355 local terms energy: -149.811920 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -39.971 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: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -510.382371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.382371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.865352 (E_RNA) where: Base-Base interactions energy: -374.443 where: short stacking energy: -137.393 Base-Backbone interact. energy: -0.441 local terms energy: -136.981120 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -501.334746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.334746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.971771 (E_RNA) where: Base-Base interactions energy: -368.851 where: short stacking energy: -136.477 Base-Backbone interact. energy: 0.190 local terms energy: -133.310633 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -38.378 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: 417 Temperature: 1.300000 Total energy: -486.113530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.113530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.294382 (E_RNA) where: Base-Base interactions energy: -362.977 where: short stacking energy: -130.696 Base-Backbone interact. energy: -0.712 local terms energy: -124.604816 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -489.901605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.901605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.182811 (E_RNA) where: Base-Base interactions energy: -370.023 where: short stacking energy: -137.642 Base-Backbone interact. energy: -1.711 local terms energy: -120.448360 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -41.637 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: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -591.618191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.618191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.098625 (E_RNA) where: Base-Base interactions energy: -431.957 where: short stacking energy: -167.851 Base-Backbone interact. energy: -0.003 local terms energy: -160.276533 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -586.319400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.319400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.493798 (E_RNA) where: Base-Base interactions energy: -432.231 where: short stacking energy: -170.251 Base-Backbone interact. energy: -0.001 local terms energy: -154.262328 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -49.321 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: 418 Temperature: 1.000000 Total energy: -578.089336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.089336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.477074 (E_RNA) where: Base-Base interactions energy: -420.237 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.004 local terms energy: -158.926790 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -534.881754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.881754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.183769 (E_RNA) where: Base-Base interactions energy: -392.141 where: short stacking energy: -141.331 Base-Backbone interact. energy: -1.724 local terms energy: -143.318780 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -535.565174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.565174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.168789 (E_RNA) where: Base-Base interactions energy: -400.936 where: short stacking energy: -149.912 Base-Backbone interact. energy: -0.086 local terms energy: -138.146111 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 3.604 (S_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: 418 Temperature: 1.150000 Total energy: -529.565356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.565356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.659108 (E_RNA) where: Base-Base interactions energy: -388.594 where: short stacking energy: -143.828 Base-Backbone interact. energy: 0.404 local terms energy: -143.058368 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -501.998239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.998239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.601965 (E_RNA) where: Base-Base interactions energy: -365.135 where: short stacking energy: -136.021 Base-Backbone interact. energy: -0.077 local terms energy: -137.390057 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -512.238552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.238552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.881504 (E_RNA) where: Base-Base interactions energy: -379.244 where: short stacking energy: -138.767 Base-Backbone interact. energy: 0.143 local terms energy: -133.780084 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -491.542759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.542759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.974887 (E_RNA) where: Base-Base interactions energy: -355.273 where: short stacking energy: -131.952 Base-Backbone interact. energy: -1.919 local terms energy: -134.783274 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -37.414 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: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -478.148228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.148228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.858095 (E_RNA) where: Base-Base interactions energy: -365.402 where: short stacking energy: -137.313 Base-Backbone interact. energy: 3.201 local terms energy: -118.657605 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -597.290052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.290052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.392132 (E_RNA) where: Base-Base interactions energy: -432.740 where: short stacking energy: -166.896 Base-Backbone interact. energy: -0.000 local terms energy: -164.651776 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -588.597610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.597610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.829257 (E_RNA) where: Base-Base interactions energy: -426.970 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.018 local terms energy: -161.964025 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -584.833289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.833289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.288201 (E_RNA) where: Base-Base interactions energy: -425.868 where: short stacking energy: -167.148 Base-Backbone interact. energy: -0.278 local terms energy: -159.142730 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -51.267 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: 419 Temperature: 1.050000 Total energy: -549.868866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.868866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.603494 (E_RNA) where: Base-Base interactions energy: -392.793 where: short stacking energy: -146.170 Base-Backbone interact. energy: -2.745 local terms energy: -155.065356 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -42.916 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: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -531.555101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.555101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.899333 (E_RNA) where: Base-Base interactions energy: -393.751 where: short stacking energy: -148.082 Base-Backbone interact. energy: -0.984 local terms energy: -138.165084 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -519.656359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.656359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.927473 (E_RNA) where: Base-Base interactions energy: -380.350 where: short stacking energy: -138.049 Base-Backbone interact. energy: -1.031 local terms energy: -138.546252 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -509.926762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.926762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.635390 (E_RNA) where: Base-Base interactions energy: -373.382 where: short stacking energy: -130.779 Base-Backbone interact. energy: 2.072 local terms energy: -143.128801 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -498.147974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.147974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.532518 (E_RNA) where: Base-Base interactions energy: -375.830 where: short stacking energy: -131.601 Base-Backbone interact. energy: 0.633 local terms energy: -126.336344 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -38.698 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: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -480.312664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.312664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.115836 (E_RNA) where: Base-Base interactions energy: -347.767 where: short stacking energy: -128.803 Base-Backbone interact. energy: -0.043 local terms energy: -135.305565 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -490.682402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.682402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.131591 (E_RNA) where: Base-Base interactions energy: -358.858 where: short stacking energy: -127.202 Base-Backbone interact. energy: 0.133 local terms energy: -134.405887 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -591.583490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.583490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.108087 (E_RNA) where: Base-Base interactions energy: -427.800 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.162 local terms energy: -164.323224 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -590.787837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.787837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.915457 (E_RNA) where: Base-Base interactions energy: -424.653 where: short stacking energy: -162.292 Base-Backbone interact. energy: -0.287 local terms energy: -165.975415 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -50.253 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: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -575.862514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.862514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.907275 (E_RNA) where: Base-Base interactions energy: -423.442 where: short stacking energy: -161.465 Base-Backbone interact. energy: -0.241 local terms energy: -152.393528 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -527.252593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.252593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.331139 (E_RNA) where: Base-Base interactions energy: -387.546 where: short stacking energy: -146.061 Base-Backbone interact. energy: -2.171 local terms energy: -138.613435 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -522.311614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.311614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.064390 (E_RNA) where: Base-Base interactions energy: -381.919 where: short stacking energy: -140.823 Base-Backbone interact. energy: 1.113 local terms energy: -142.809247 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -524.367312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.367312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.406342 (E_RNA) where: Base-Base interactions energy: -381.926 where: short stacking energy: -137.630 Base-Backbone interact. energy: -0.635 local terms energy: -143.844770 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -494.367119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.367119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.019562 (E_RNA) where: Base-Base interactions energy: -373.668 where: short stacking energy: -131.151 Base-Backbone interact. energy: 0.350 local terms energy: -121.701937 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -31.099 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: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -518.609196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.609196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.979146 (E_RNA) where: Base-Base interactions energy: -388.650 where: short stacking energy: -141.354 Base-Backbone interact. energy: -0.446 local terms energy: -130.109392 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -493.488882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.488882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.652819 (E_RNA) where: Base-Base interactions energy: -357.976 where: short stacking energy: -134.777 Base-Backbone interact. energy: 0.278 local terms energy: -136.954122 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -468.808231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.808231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.107763 (E_RNA) where: Base-Base interactions energy: -350.084 where: short stacking energy: -128.731 Base-Backbone interact. energy: -0.664 local terms energy: -119.359948 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -586.828934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.828934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.233261 (E_RNA) where: Base-Base interactions energy: -430.197 where: short stacking energy: -165.282 Base-Backbone interact. energy: -0.002 local terms energy: -157.033875 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -49.344 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: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -591.005750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.005750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.347077 (E_RNA) where: Base-Base interactions energy: -430.390 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.211 local terms energy: -160.746215 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -50.404 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: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -582.354433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.354433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.691476 (E_RNA) where: Base-Base interactions energy: -417.996 where: short stacking energy: -169.220 Base-Backbone interact. energy: -0.043 local terms energy: -164.652980 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -545.018967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.018967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.063426 (E_RNA) where: Base-Base interactions energy: -396.482 where: short stacking energy: -151.068 Base-Backbone interact. energy: -0.902 local terms energy: -148.679938 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -41.692 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: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -535.374200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.374200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.469818 (E_RNA) where: Base-Base interactions energy: -396.824 where: short stacking energy: -146.471 Base-Backbone interact. energy: 0.171 local terms energy: -141.209105 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -502.708151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.708151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.616425 (E_RNA) where: Base-Base interactions energy: -366.015 where: short stacking energy: -127.410 Base-Backbone interact. energy: -1.505 local terms energy: -136.096544 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -36.975 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: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -507.989667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.989667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.121846 (E_RNA) where: Base-Base interactions energy: -371.783 where: short stacking energy: -131.319 Base-Backbone interact. energy: 0.673 local terms energy: -138.012228 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -507.423253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.423253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.614439 (E_RNA) where: Base-Base interactions energy: -372.502 where: short stacking energy: -136.733 Base-Backbone interact. energy: 2.176 local terms energy: -138.288728 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -37.163 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: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -493.945491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.945491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.518741 (E_RNA) where: Base-Base interactions energy: -363.654 where: short stacking energy: -136.820 Base-Backbone interact. energy: -0.799 local terms energy: -134.030847 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -41.310 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -443.417586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.417586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.040921 (E_RNA) where: Base-Base interactions energy: -331.660 where: short stacking energy: -123.842 Base-Backbone interact. energy: 0.383 local terms energy: -119.764492 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -33.708 Dist. restrs. and SS energy: 7.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -596.738172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.738172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.140047 (E_RNA) where: Base-Base interactions energy: -428.112 where: short stacking energy: -162.676 Base-Backbone interact. energy: -0.575 local terms energy: -168.452726 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -51.194 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: 422 Temperature: 0.950000 Total energy: -586.915330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.915330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.797444 (E_RNA) where: Base-Base interactions energy: -425.322 where: short stacking energy: -166.691 Base-Backbone interact. energy: -0.024 local terms energy: -163.053910 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -577.663131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.663131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.648425 (E_RNA) where: Base-Base interactions energy: -415.308 where: short stacking energy: -159.871 Base-Backbone interact. energy: -0.001 local terms energy: -163.655605 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -534.932737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.932737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.346260 (E_RNA) where: Base-Base interactions energy: -393.692 where: short stacking energy: -145.210 Base-Backbone interact. energy: 1.089 local terms energy: -143.742959 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -504.546121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.546121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.128212 (E_RNA) where: Base-Base interactions energy: -375.090 where: short stacking energy: -127.180 Base-Backbone interact. energy: -0.349 local terms energy: -129.689015 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -500.737318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.737318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.423291 (E_RNA) where: Base-Base interactions energy: -367.504 where: short stacking energy: -130.049 Base-Backbone interact. energy: 2.428 local terms energy: -138.493146 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -518.616467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.616467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.148868 (E_RNA) where: Base-Base interactions energy: -388.725 where: short stacking energy: -140.298 Base-Backbone interact. energy: 0.518 local terms energy: -130.941518 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -508.865977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.865977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.297003 (E_RNA) where: Base-Base interactions energy: -373.521 where: short stacking energy: -137.713 Base-Backbone interact. energy: -1.521 local terms energy: -137.255226 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -492.553954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.553954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.136380 (E_RNA) where: Base-Base interactions energy: -371.631 where: short stacking energy: -135.588 Base-Backbone interact. energy: -1.207 local terms energy: -122.298943 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -430.897576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.897576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.068171 (E_RNA) where: Base-Base interactions energy: -325.317 where: short stacking energy: -107.185 Base-Backbone interact. energy: -0.411 local terms energy: -106.340053 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -30.541 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) out arg RESULTS//1/H213-274afc4f_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -591.899464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.899464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.033894 (E_RNA) where: Base-Base interactions energy: -429.302 where: short stacking energy: -165.788 Base-Backbone interact. energy: -0.001 local terms energy: -162.731510 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -51.995 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -594.166513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.166513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.457132 (E_RNA) where: Base-Base interactions energy: -420.366 where: short stacking energy: -162.249 Base-Backbone interact. energy: -0.001 local terms energy: -174.121047 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -52.242 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -590.152860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.152860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.653271 (E_RNA) where: Base-Base interactions energy: -426.649 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.041 local terms energy: -163.962609 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -541.579002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.579002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.852973 (E_RNA) where: Base-Base interactions energy: -393.562 where: short stacking energy: -148.055 Base-Backbone interact. energy: -0.895 local terms energy: -148.395177 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -40.319 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: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -510.861729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.861729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.544364 (E_RNA) where: Base-Base interactions energy: -374.760 where: short stacking energy: -135.040 Base-Backbone interact. energy: -0.247 local terms energy: -139.536651 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -510.171571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.171571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.602051 (E_RNA) where: Base-Base interactions energy: -364.634 where: short stacking energy: -140.090 Base-Backbone interact. energy: -0.387 local terms energy: -146.581098 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -498.591111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.591111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.715096 (E_RNA) where: Base-Base interactions energy: -373.182 where: short stacking energy: -135.396 Base-Backbone interact. energy: 2.272 local terms energy: -130.501981 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 2.124 (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: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -499.940395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.940395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.493909 (E_RNA) where: Base-Base interactions energy: -372.284 where: short stacking energy: -132.997 Base-Backbone interact. energy: -0.596 local terms energy: -130.613915 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 3.554 (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: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -498.538504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.538504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.752799 (E_RNA) where: Base-Base interactions energy: -382.572 where: short stacking energy: -137.133 Base-Backbone interact. energy: 0.058 local terms energy: -119.238807 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -425.844819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.844819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.722545 (E_RNA) where: Base-Base interactions energy: -314.262 where: short stacking energy: -109.540 Base-Backbone interact. energy: 2.814 local terms energy: -117.274804 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) DONE DONE